diff --git a/README.md b/README.md
index 9962ee54..62720c0b 100644
--- a/README.md
+++ b/README.md
@@ -246,6 +246,7 @@ These are currently used to compute properties of a minimum energy conformation
 | `OpenFF Aniline Para Hessian v1.0` | [2024-10-07-OpenFF-Aniline-Para-Hessian-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-07-OpenFF-Aniline-Para-Hessian-v1.0) | Hessian single points for the final molecules in the `OpenFF Aniline Para Opt v1.0` [dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-04-02-OpenFF-Aniline-Para-Opt-v1.0) | 'O', 'Cl', 'S', 'Br', 'H', 'F', 'N', 'C' ||
 |`OpenFF Gen2 Hessian Dataset Protomers v1.0` | [2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/) | Hessian single points for the final molecules in the `OpenFF Gen2 Optimization Dataset Protomers v1.0` [dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-12-21-OpenFF-Gen2-Optimization-Set-Protomers) | 'H', 'C', 'Cl', 'P', 'F', 'Br', 'O', 'N', 'S'||
 | `MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0` | [2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0)  | Set of diverse iodine containing molecules with a number of calculated electrostatic properties.   | Br, Cl, S, B, O, Si, C, N, I, P, H, F|   |
+| `OpenFF Iodine Chemistry Hessian Dataset v1.0` | [2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0) | Hessian single points for the final molecules in the `OpenFF Iodine Chemistry Optimization Dataset v1.0` [dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2022-07-27-OpenFF-iodine-optimization-set) |  I, F, Br, C, Cl, O, S, N, H ||
 
 
 # Optimization Datasets
diff --git a/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/README.md b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/README.md
new file mode 100644
index 00000000..b6647e9a
--- /dev/null
+++ b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/README.md
@@ -0,0 +1,50 @@
+# OpenFF Iodine Chemistry Hessian Dataset v1.0 
+
+## Description
+
+Hessian single points for the final molecules in the [OpenFF Iodine Chemistry Optimization Dataset v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2022-07-27-OpenFF-iodine-optimization-set) at the B3LYP-D3BJ/DZVP level of theory.
+
+## General information
+
+* Date: 2024-11-11
+* Class: OpenFF Basic Dataset
+* Purpose: Hessian dataset generation for MSM parameters
+* Name: OpenFF Iodine Chemistry Hessian Dataset v1.0 
+* Number of unique molecules: 99
+* Number of conformers: 327
+* Number of conformers (min, mean, max): 1, 3.30, 22
+* Molecular weight (min, mean, max): 221.95 318.54 533.92
+* Charges: -1.0, 0.0, 1.0
+* Dataset submitter: Alexandra McIsaac
+* Dataset generator: Alexandra McIsaac
+
+
+## QCSubmit generation pipeline
+
+* `generate-dataset.ipynb`: This notebook shows how the dataset was prepared from the input files.
+
+
+## QCSubmit Manifest
+
+* `dataset.json.bz2`: Compressed dataset ready for submission
+* `dataset.pdf`: Visualization of dataaset molecules
+* `dataset.smi`: Smiles strings for dataset molecules
+* `generate-dataset.ipynb`: Notebook describing dataset generation and submission
+* `input-environment.yaml`: Environment file used to create Python environment for the notebook
+* `full-environment.yaml`: Fully-resolved environment used to execute the notebook.
+
+
+## Metadata
+
+* elements: I, F, Br, C, Cl, O, S, N, H
+* unique molecules: 99
+* Spec: B3LYP-D3BJ/DZVP
+    * SCF properties:
+        * dipole
+        * quadrupole
+        * wiberg_lowdin_indices
+        * mayer_indices
+    * QC Spec:
+        * name: default
+        * method: B3LYP-D3BJ
+        * basis: DZVP
diff --git a/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.json.bz2 b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.json.bz2
new file mode 100644
index 00000000..378b12cb
--- /dev/null
+++ b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.json.bz2
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b77e8e72afd332de289774b74688a0538436042e30aacf35151bb3c14b2ee962
+size 246511
diff --git a/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.pdf b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.pdf
new file mode 100644
index 00000000..b33311ef
Binary files /dev/null and b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.pdf differ
diff --git a/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.smi b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.smi
new file mode 100644
index 00000000..640643cf
--- /dev/null
+++ b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.smi
@@ -0,0 +1,99 @@
+c1cc2c(cc(c(c2nc1)O)I)Cl
+c1cc2c(cc(c(c2nc1)[O-])I)Cl
+c1ccc2c(c1)ccc(n2)/C=N/c3ccccc3I
+c1ccc2c(c1)c(cc(n2)/C=N/c3ccccc3I)C(=O)O
+c1cc(c(c(c1Br)C=O)F)I
+c1cc(c(c(c1)Br)I)[N+](=O)[O-]
+c1cc(c(cc1Br)I)[N+](=O)[O-]
+c1ccc(c(c1)[C@@H]2CCN2)I
+c1cc(c(cc1Cl)Cl)NC(=O)c2cc(cc(c2O)I)I
+c1cc(c(c(c1Cl)C=O)F)I
+c1c(cc(c(c1Cl)I)Cl)OC(F)(F)F
+c1ccc(c(c1)/C=N/NC2=Nc3ccccc3S2)I
+c1ccc(c(c1)/C=N/NC2=NCCCCC2)I
+c1cc(ccc1C(=O)CC#N)I
+c1ccc(c(c1)C(=O)NN=C2CCCC2)I
+c1ccc(c(c1)C(=O)NN=C2CCCCC2)I
+c1c(cc(c(c1C(=O)N)N)I)I
+c1cc(c(c(c1C(=O)O)F)F)I
+c1c(cc(c(c1C(=O)O)O)C(F)(F)F)I
+c1cc(c(cc1I)Br)C(=O)O
+c1cc(c(cc1I)C(F)(F)F)F
+c1cc(cc(c1)I)[C@@H]2CCN2
+c1cc(c(c(c1)I)Cl)C(=O)O
+c1c(c(cc(c1I)Cl)F)C(=O)O
+c1cc(c(cc1I)C(=O)O)C#N
+c1cc(c(cc1I)C(=O)O)N2C=NN=N2
+c1c(c(cc(c1I)F)Br)[N+](=O)[O-]
+c1c(c(cc(c1I)F)Cl)C(=O)O
+c1cc(c(c(c1)I)[N+](=O)[O-])N
+c1cc(c(c(c1)I)O)C(=O)O
+c1cc(ccc1N2CC(=O)N(CC2=O)N)I
+c1cc(ccc1N/N=C(/C#N)\C2=NN=C3N2CCCCC3)I
+c1cc(ccc1/N=N\C(C#N)C#N)I
+c1c(cc(c(c1[N+](=O)[O-])N)I)Cl
+c1c(cc(c(c1[N+](=O)[O-])O)I)C#N
+c1cc(ccc1OC2CC2)I
+c1cc(c(cc1OC(F)(F)F)N)I
+c1cc(ccc1S(=O)(=O)NN)I
+c1c(c(cnc1Cl)C(=O)O)I
+C1CCC(=NNC(=O)C2=C(C=NN2)I)C1
+c1c(cnc(c1C(=O)O)Br)I
+c1cc(nc(c1)I)SC(F)(F)F
+C1=C(C(=NN1CC(=O)O)C(=O)O)I
+C1=C(SC(=C1)I)C(=O)CC#N
+CC1(c2ccccc2[N@@]([C@@]13C=Cc4cc(ccc4O3)I)C)C
+Cc1cccc2c1N=C(S2)NS(=O)(=O)c3ccc(cc3)I
+Cc1c(cc(c(c1Br)I)Br)[N+](=O)[O-]
+Cc1ccc(cc1C)C(=O)Nc2ccc(c(c2)I)C
+Cc1ccc(cc1Cl)C(=O)Nc2c(cc(cn2)I)C
+Cc1c(cc(c(c1Cl)I)Cl)[N+](=O)[O-]
+Cc1c(cc(cc1I)Cl)/N=N\OC(=O)C
+Cc1ccc(c(c1)I)NC(=O)C(C)(C)C
+Cc1c(c(ccc1OC)I)C
+CC1=CC(=C(C(=O)O1)/C=N/c2ccc(cc2)I)O
+Cc1cc(cnc1NC(=O)c2ccc(cc2)F)I
+Cc1ccc(nc1)NC(=O)c2cccc(c2)I
+CC1CCC(=NNC(=O)c2ccccc2I)CC1
+Cc1c(cnc(c1Br)I)[N+](=O)[O-]
+Cc1cc(nc(n1)N/N=C/C2=CC=C(O2)I)C
+Cc1cc(nc(n1)N/N=C/C2=C(N=C3N2C=C(C=C3)I)C)C
+CC1=C(C=NN1CC(=O)C)I
+CC1=C(N2C=C(C=CC2=N1)I)/C=N/Nc3ccc4ccccc4c3
+CC1=NN(C=C1I)CC(=O)C
+CC(C)(C#N)C(=O)Nc1cc(ccc1Cl)I
+C=C(C(F)(F)F)I
+CC(C)N1C=C(C(=N1)C(=O)OC)I
+CCN1C=C(C(=N1)C(=O)OC)I
+CCOc1cccc(c1I)Br
+CC(=O)C1=NN(C=C1I)C
+CCOC(=O)c1cc(cc(c1C)I)Br
+CCOC(=O)C1=C(SC(=N1)N)I
+CCOC(=O)C1=NN(C=C1I)C
+CC(=O)N1CCCc2c1cc(cc2)I
+CC(=O)Oc1cccc(c1)I
+CN1C(=c2cccc(c2=N1)C(=O)OC)I
+CN1C=C(C(=N1)C(=O)N2CCCc3c2cccc3)I
+CN1C=C(C(=N1)C(=O)OC)I
+CN1C(=C(C(=N1)C(=O)OC)I)[N+](=O)[O-]
+CN1C=C(C(=O)N(C1=O)CC(=O)N2CC(=O)Nc3c2cccc3)I
+CN(c1ccccc1)C(=O)c2ccc(cc2)I
+CNc1c(nc2=NON=c2n1)Nc3ccc(cc3)I
+CN(C1=Nc2ccccc2S1)C(=O)c3ccc(cc3)I
+CN(C)C(=O)Cc1cccc(c1)I
+COc1ccc(c2c1NN=C2N)I
+COc1c(cc(cc1F)I)F
+COc1ccccc1I
+COc1ccc(cc1I)Cl
+COc1ccc(cc1I)C=O
+COc1cccc(c1I)F
+COc1cc(ccc1I)[N+](=O)[O-]
+COc1ccc(cc1I)[N+](=O)[O-]
+COc1cc(c(cc1I)O)F
+COc1cccc(c1[N+](=O)[O-])I
+COc1cc(cc(c1O)I)C#N
+COc1ccc(c(c1O)I)C=O
+COc1ccnc2c1cc(cc2)I
+COC(=O)c1cc(cc(c1O)I)C#N
+COC(=O)C1=C(SC(=N1)N)I
+COC(=O)[C@@H]1[C@H]2CC[C@H]([N@@H+]2CCCF)C[C@@H]1c3ccc(cc3)I
diff --git a/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/full-environment.yaml b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/full-environment.yaml
new file mode 100644
index 00000000..cf29ad68
--- /dev/null
+++ b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/full-environment.yaml
@@ -0,0 +1,326 @@
+name: submit-hess-ds-newqcs
+channels:
+  - openeye
+  - conda-forge
+  - defaults
+dependencies:
+  - ambertools=23.6=cuda_None_nompi_py312hc98840c_105
+  - annotated-types=0.7.0=pyhd8ed1ab_0
+  - anyio=4.6.2.post1=pyhd8ed1ab_0
+  - appnope=0.1.4=pyhd8ed1ab_0
+  - apsw=3.46.1.0=py312h920bacf_1
+  - argcomplete=3.5.1=pyhd8ed1ab_0
+  - argon2-cffi=23.1.0=pyhd8ed1ab_0
+  - argon2-cffi-bindings=21.2.0=py312hb553811_5
+  - arpack=3.9.1=nompi_hf81eadf_101
+  - arrow=1.3.0=pyhd8ed1ab_0
+  - asttokens=2.4.1=pyhd8ed1ab_0
+  - async-lru=2.0.4=pyhd8ed1ab_0
+  - attrs=24.2.0=pyh71513ae_0
+  - babel=2.16.0=pyhd8ed1ab_0
+  - basis_set_exchange=0.10=pyhd8ed1ab_1
+  - beautifulsoup4=4.12.3=pyha770c72_0
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+  - blosc=1.21.6=h7d75f6d_0
+  - brotli=1.1.0=h00291cd_2
+  - brotli-bin=1.1.0=h00291cd_2
+  - brotli-python=1.1.0=py312h5861a67_2
+  - bson=0.5.9=py_0
+  - bzip2=1.0.8=hfdf4475_7
+  - c-ares=1.34.3=hf13058a_0
+  - c-blosc2=2.15.1=hb9356d3_0
+  - ca-certificates=2024.8.30=h8857fd0_0
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+  - contourpy=1.3.0=py312h2a50410_2
+  - cpp-expected=1.1.0=hb8565cd_0
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+  - decorator=5.1.1=pyhd8ed1ab_0
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+  - entrypoints=0.4=pyhd8ed1ab_0
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+  - jupyter-lsp=2.2.5=pyhd8ed1ab_0
+  - jupyter_client=8.6.3=pyhd8ed1ab_0
+  - jupyter_console=6.6.3=pyhd8ed1ab_0
+  - jupyter_core=5.7.2=pyh31011fe_1
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+  - jupyterlab_widgets=3.0.13=pyhd8ed1ab_0
+  - khronos-opencl-icd-loader=2024.05.08=h00291cd_0
+  - kiwisolver=1.4.7=py312hc5c4d5f_0
+  - krb5=1.21.3=h37d8d59_0
+  - lcms2=2.16=ha2f27b4_0
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+  - libaec=1.1.3=h73e2aa4_0
+  - libarchive=3.7.4=h20e244c_0
+  - libblas=3.9.0=25_osx64_openblas
+  - libboost=1.84.0=hbe88bda_6
+  - libboost-python=1.84.0=py312h082b758_6
+  - libbrotlicommon=1.1.0=h00291cd_2
+  - libbrotlidec=1.1.0=h00291cd_2
+  - libbrotlienc=1.1.0=h00291cd_2
+  - libcblas=3.9.0=25_osx64_openblas
+  - libcurl=8.10.1=h58e7537_0
+  - libcxx=19.1.3=hf95d169_0
+  - libdeflate=1.22=h00291cd_0
+  - libedit=3.1.20191231=h0678c8f_2
+  - libev=4.33=h10d778d_2
+  - libexpat=2.6.4=h240833e_0
+  - libffi=3.4.2=h0d85af4_5
+  - libgfortran=5.0.0=13_2_0_h97931a8_3
+  - libgfortran5=13.2.0=h2873a65_3
+  - libglib=2.82.2=hb6ef654_0
+  - libiconv=1.17=hd75f5a5_2
+  - libintl=0.22.5=hdfe23c8_3
+  - libjpeg-turbo=3.0.0=h0dc2134_1
+  - liblapack=3.9.0=25_osx64_openblas
+  - libmamba=2.0.2=h7eaea7e_2
+  - libnetcdf=4.9.2=nompi_h976d569_115
+  - libnghttp2=1.64.0=hc7306c3_0
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+  - libpng=1.6.44=h4b8f8c9_0
+  - libpq=16.4=h365486b_3
+  - librdkit=2024.03.5=hbc19afa_3
+  - libsodium=1.0.20=hfdf4475_0
+  - libsolv=0.7.30=h69d5d9b_0
+  - libsqlite=3.46.1=h4b8f8c9_0
+  - libssh2=1.11.0=hd019ec5_0
+  - libtiff=4.7.0=h583c2ba_1
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+  - libzlib=1.3.1=hd23fc13_2
+  - llvm-openmp=19.1.3=hf78d878_0
+  - lxml=5.3.0=py312h4feaf87_2
+  - lz4-c=1.9.4=hf0c8a7f_0
+  - lzo=2.10=h10d778d_1001
+  - mamba=2.0.2=h5750114_2
+  - markupsafe=3.0.2=py312hbe3f5e4_0
+  - matplotlib-base=3.9.2=py312h30cc4df_2
+  - matplotlib-inline=0.1.7=pyhd8ed1ab_0
+  - mda-xdrlib=0.2.0=pyhd8ed1ab_0
+  - mdtraj=1.10.1=py312hd8e3cac_0
+  - mistune=3.0.2=pyhd8ed1ab_0
+  - msgpack-python=1.1.0=py312hc5c4d5f_0
+  - munkres=1.1.4=pyh9f0ad1d_0
+  - nbclient=0.10.0=pyhd8ed1ab_0
+  - nbconvert-core=7.16.4=pyhd8ed1ab_1
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+  - ncurses=6.5=hf036a51_1
+  - nest-asyncio=1.6.0=pyhd8ed1ab_0
+  - netcdf-fortran=4.6.1=nompi_h4dd9276_107
+  - networkx=3.4.2=pyhd8ed1ab_1
+  - nglview=3.1.2=pyhceb8b5e_1
+  - nlohmann_json=3.11.3=hf036a51_1
+  - notebook=7.2.2=pyhd8ed1ab_0
+  - notebook-shim=0.2.4=pyhd8ed1ab_0
+  - numexpr=2.10.1=py312h6b48bed_3
+  - numpy=1.26.4=py312he3a82b2_0
+  - ocl_icd_wrapper_apple=1.0.0=hbcb3906_0
+  - openeye-toolkits=2024.1.3=py312_0
+  - openff-amber-ff-ports=0.0.4=pyhca7485f_0
+  - openff-forcefields=2024.09.0=pyhff2d567_0
+  - openff-interchange=0.4.0=pyhd8ed1ab_0
+  - openff-interchange-base=0.4.0=pyhd8ed1ab_0
+  - openff-qcsubmit=0.54.0=pyhd8ed1ab_0
+  - openff-toolkit=0.16.6=pyhd8ed1ab_0
+  - openff-toolkit-base=0.16.6=pyhd8ed1ab_0
+  - openff-units=0.2.2=pyhca7485f_0
+  - openff-utilities=0.1.12=pyhd8ed1ab_0
+  - openjpeg=2.5.2=h7310d3a_0
+  - openmm=8.2.0=py312h182294e_0_khronos
+  - openmmforcefields=0.14.1=pyhd8ed1ab_0
+  - openssl=3.3.2=hd23fc13_0
+  - overrides=7.7.0=pyhd8ed1ab_0
+  - packaging=24.1=pyhd8ed1ab_0
+  - pandas=2.2.3=py312h98e817e_1
+  - pandocfilters=1.5.0=pyhd8ed1ab_0
+  - panedr=0.8.0=pyhd8ed1ab_0
+  - parmed=4.3.0=py312h93b526f_0
+  - parso=0.8.4=pyhd8ed1ab_0
+  - pcre2=10.44=h7634a1b_2
+  - perl=5.32.1=7_h10d778d_perl5
+  - pexpect=4.9.0=pyhd8ed1ab_0
+  - pickleshare=0.7.5=py_1003
+  - pillow=11.0.0=py312h66fe14f_0
+  - pint=0.23=pyhd8ed1ab_1
+  - pip=24.3.1=pyh8b19718_0
+  - pixman=0.43.4=h73e2aa4_0
+  - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
+  - platformdirs=4.3.6=pyhd8ed1ab_0
+  - pluggy=1.5.0=pyhd8ed1ab_0
+  - prometheus_client=0.21.0=pyhd8ed1ab_0
+  - prompt-toolkit=3.0.48=pyha770c72_0
+  - prompt_toolkit=3.0.48=hd8ed1ab_0
+  - psutil=6.1.0=py312h3d0f464_0
+  - pthread-stubs=0.4=h00291cd_1002
+  - ptyprocess=0.7.0=pyhd3deb0d_0
+  - pure_eval=0.2.3=pyhd8ed1ab_0
+  - py-cpuinfo=9.0.0=pyhd8ed1ab_0
+  - pycairo=1.27.0=py312hc3eca63_0
+  - pycalverter=1.6.1=pyhd8ed1ab_1
+  - pycparser=2.22=pyhd8ed1ab_0
+  - pydantic=2.9.2=pyhd8ed1ab_0
+  - pydantic-core=2.23.4=py312h669792a_0
+  - pyedr=0.8.0=pyhd8ed1ab_0
+  - pygments=2.18.0=pyhd8ed1ab_0
+  - pyjwt=2.9.0=pyhd8ed1ab_1
+  - pyobjc-core=10.3.1=py312hab44e94_1
+  - pyobjc-framework-cocoa=10.3.1=py312hab44e94_1
+  - pyparsing=3.2.0=pyhd8ed1ab_1
+  - pysocks=1.7.1=pyha2e5f31_6
+  - pytables=3.10.1=py312h9f7c63d_3
+  - pytest=8.3.3=pyhd8ed1ab_0
+  - python=3.12.7=h8f8b54e_0_cpython
+  - python-constraint=1.4.0=py_0
+  - python-dateutil=2.9.0=pyhd8ed1ab_0
+  - python-fastjsonschema=2.20.0=pyhd8ed1ab_0
+  - python-json-logger=2.0.7=pyhd8ed1ab_0
+  - python-tzdata=2024.2=pyhd8ed1ab_0
+  - python_abi=3.12=5_cp312
+  - pytz=2024.1=pyhd8ed1ab_0
+  - pyyaml=6.0.2=py312hb553811_1
+  - pyzmq=26.2.0=py312h1060d5c_3
+  - qcelemental=0.28.0=pyhd8ed1ab_1
+  - qcportal=0.56=pyhd8ed1ab_1
+  - qhull=2020.2=h3c5361c_5
+  - rdkit=2024.03.5=py312hcfd6466_3
+  - readline=8.2=h9e318b2_1
+  - referencing=0.35.1=pyhd8ed1ab_0
+  - regex=2024.11.6=py312h01d7ebd_0
+  - reportlab=4.2.5=py312hb553811_0
+  - reproc=14.2.4.post0=h10d778d_1
+  - reproc-cpp=14.2.4.post0=h93d8f39_1
+  - requests=2.32.3=pyhd8ed1ab_0
+  - rfc3339-validator=0.1.4=pyhd8ed1ab_0
+  - rfc3986-validator=0.1.1=pyh9f0ad1d_0
+  - rlpycairo=0.2.0=pyhd8ed1ab_0
+  - rpds-py=0.21.0=py312h0d0de52_0
+  - scipy=1.13.1=py312hb9702fa_0
+  - send2trash=1.8.3=pyh31c8845_0
+  - setuptools=75.3.0=pyhd8ed1ab_0
+  - simdjson=3.10.1=h37c8870_0
+  - six=1.16.0=pyh6c4a22f_0
+  - smirnoff-plugins=2024.07.0=pyhd8ed1ab_0
+  - smirnoff99frosst=1.1.0=pyh44b312d_0
+  - snappy=1.2.1=he1e6707_0
+  - sniffio=1.3.1=pyhd8ed1ab_0
+  - soupsieve=2.5=pyhd8ed1ab_1
+  - spdlog=1.14.1=h325aa07_1
+  - sqlalchemy=2.0.36=py312h3d0f464_0
+  - sqlite=3.46.1=he26b093_0
+  - stack_data=0.6.2=pyhd8ed1ab_0
+  - tabulate=0.9.0=pyhd8ed1ab_1
+  - terminado=0.18.1=pyh31c8845_0
+  - tinycss2=1.4.0=pyhd8ed1ab_0
+  - tinydb=4.8.2=pyhd8ed1ab_0
+  - tk=8.6.13=h1abcd95_1
+  - toml=0.10.2=pyhd8ed1ab_0
+  - tomli=2.0.2=pyhd8ed1ab_0
+  - tornado=6.4.1=py312hb553811_1
+  - tqdm=4.67.0=pyhd8ed1ab_0
+  - traitlets=5.14.3=pyhd8ed1ab_0
+  - types-python-dateutil=2.9.0.20241003=pyhff2d567_0
+  - typing-extensions=4.12.2=hd8ed1ab_0
+  - typing_extensions=4.12.2=pyha770c72_0
+  - typing_utils=0.1.0=pyhd8ed1ab_0
+  - tzdata=2024b=hc8b5060_0
+  - unicodedata2=15.1.0=py312h3d0f464_1
+  - unidecode=1.3.8=pyhd8ed1ab_0
+  - uri-template=1.3.0=pyhd8ed1ab_0
+  - urllib3=2.2.3=pyhd8ed1ab_0
+  - validators=0.34.0=pyhd8ed1ab_0
+  - wcwidth=0.2.13=pyhd8ed1ab_0
+  - webcolors=24.8.0=pyhd8ed1ab_0
+  - webencodings=0.5.1=pyhd8ed1ab_2
+  - websocket-client=1.8.0=pyhd8ed1ab_0
+  - wheel=0.45.0=pyhd8ed1ab_0
+  - widgetsnbextension=4.0.13=pyhd8ed1ab_0
+  - xmltodict=0.14.2=pyhd8ed1ab_0
+  - xorg-libice=1.1.1=h00291cd_1
+  - xorg-libsm=1.2.4=h00291cd_1
+  - xorg-libx11=1.8.10=ha6c16c8_0
+  - xorg-libxau=1.0.11=h00291cd_1
+  - xorg-libxdmcp=1.1.5=h00291cd_0
+  - xorg-libxext=1.3.6=h00291cd_0
+  - xorg-libxt=1.3.0=h00291cd_2
+  - xorg-xorgproto=2024.1=h00291cd_1
+  - xz=5.2.6=h775f41a_0
+  - yaml=0.2.5=h0d85af4_2
+  - yaml-cpp=0.8.0=he965462_0
+  - zeromq=4.3.5=he4ceba3_6
+  - zipp=3.21.0=pyhd8ed1ab_0
+  - zlib=1.3.1=hd23fc13_2
+  - zlib-ng=2.2.2=hac325c4_0
+  - zstandard=0.23.0=py312h7122b0e_1
+  - zstd=1.5.6=h915ae27_0
+  - pip:
+      - amberutils==21.0
+      - edgembar==0.2
+      - mmpbsa-py==16.0
+      - packmol-memgen==2024.2.9
+      - pdb4amber==22.0
+      - pymsmt==22.0
+      - pytraj==2.0.6
+      - sander==22.0
+prefix: /Users/lexiemcisaac/miniconda3/envs/submit-hess-ds-newqcs
diff --git a/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/generate-dataset.ipynb b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/generate-dataset.ipynb
new file mode 100644
index 00000000..311faca7
--- /dev/null
+++ b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/generate-dataset.ipynb
@@ -0,0 +1,556 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "id": "3d3cf7ba-e0db-439e-bb2e-983a2aa463ef",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:22:01.466893Z",
+     "iopub.status.busy": "2024-11-12T01:22:01.465947Z",
+     "iopub.status.idle": "2024-11-12T01:22:31.512562Z",
+     "shell.execute_reply": "2024-11-12T01:22:31.512027Z",
+     "shell.execute_reply.started": "2024-11-12T01:22:01.466826Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "from qcportal import PortalClient\n",
+    "from openff.qcsubmit.results import OptimizationResultCollection,BasicResultCollection\n",
+    "from openff.qcsubmit.datasets import BasicDataset\n",
+    "from openff.qcsubmit.results.filters import ConnectivityFilter, RecordStatusEnum, RecordStatusFilter\n",
+    "from openff.qcsubmit.factories import BasicDatasetFactory\n",
+    "from openff.qcsubmit.common_structures import Metadata, QCSpec"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "c3600edd-6772-47fa-b4fa-9d4428851b8e",
+   "metadata": {},
+   "source": [
+    "# Load optimization dataset"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "id": "b2d28e39-5696-4577-a0a8-c02b0a98d019",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:22:31.514238Z",
+     "iopub.status.busy": "2024-11-12T01:22:31.513903Z",
+     "iopub.status.idle": "2024-11-12T01:22:32.948609Z",
+     "shell.execute_reply": "2024-11-12T01:22:32.947680Z",
+     "shell.execute_reply.started": "2024-11-12T01:22:31.514220Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "client = PortalClient(\"https://api.qcarchive.molssi.org:443/\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "id": "ad9d088a-8000-41e0-b1e5-9b3978b886da",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:22:32.952187Z",
+     "iopub.status.busy": "2024-11-12T01:22:32.950461Z",
+     "iopub.status.idle": "2024-11-12T01:22:35.255590Z",
+     "shell.execute_reply": "2024-11-12T01:22:35.255226Z",
+     "shell.execute_reply.started": "2024-11-12T01:22:32.952145Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "opt_ds = OptimizationResultCollection.from_server(client=client,datasets=['OpenFF Iodine Chemistry Optimization Dataset v1.0'])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "id": "bf13b1f2-66ae-44e7-aed2-103bdfdfe822",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:22:35.256959Z",
+     "iopub.status.busy": "2024-11-12T01:22:35.256823Z",
+     "iopub.status.idle": "2024-11-12T01:22:41.041278Z",
+     "shell.execute_reply": "2024-11-12T01:22:41.040913Z",
+     "shell.execute_reply.started": "2024-11-12T01:22:35.256947Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "filtered = opt_ds.filter(\n",
+    "        RecordStatusFilter(status=RecordStatusEnum.complete),\n",
+    "        ConnectivityFilter(tolerance=1.2),\n",
+    "    )"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "id": "b3571231-289b-41f1-8287-85abca89b6bf",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:22:41.041896Z",
+     "iopub.status.busy": "2024-11-12T01:22:41.041755Z",
+     "iopub.status.idle": "2024-11-12T01:22:41.044577Z",
+     "shell.execute_reply": "2024-11-12T01:22:41.044219Z",
+     "shell.execute_reply.started": "2024-11-12T01:22:41.041880Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "99 327\n",
+      "99 327\n"
+     ]
+    }
+   ],
+   "source": [
+    "print(opt_ds.n_molecules,opt_ds.n_results)\n",
+    "print(filtered.n_molecules,filtered.n_results)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "4a825469-397a-415b-8d5d-016e798dac76",
+   "metadata": {},
+   "source": [
+    "# Set up single points"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "id": "bba475b9-1fa9-4655-a6d7-bf52fae73682",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:23:04.213882Z",
+     "iopub.status.busy": "2024-11-12T01:23:04.212599Z",
+     "iopub.status.idle": "2024-11-12T01:23:09.259702Z",
+     "shell.execute_reply": "2024-11-12T01:23:09.259232Z",
+     "shell.execute_reply.started": "2024-11-12T01:23:04.213831Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "from qcelemental.models import DriverEnum\n",
+    "\n",
+    "dataset = filtered.create_basic_dataset(dataset_name=\"OpenFF Iodine Chemistry Hessian Dataset v1.0\",\n",
+    "                                        tagline=\"Hessian single points for the OpenFF Iodine Chemistry Optimization Dataset v1.0 dataset.\", \n",
+    "                                        description=\"Hessian single points for the final molecules in the OpenFF Iodine Chemistry Optimization Dataset v1.0 dataset at the B3LYP-D3BJ/DZVP level of theory.\",\n",
+    "                                        driver=DriverEnum.hessian,\n",
+    "                                        metadata=Metadata(submitter=\"amcisaac\",\n",
+    "                                                          long_description_url=(\n",
+    "                                                              \"https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-08-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0\"\n",
+    "                                                          )\n",
+    "                                                        )\n",
+    "                                       )"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 7,
+   "id": "8e419645-dbaa-40aa-bec5-957cfd1586c7",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:23:10.841447Z",
+     "iopub.status.busy": "2024-11-12T01:23:10.840499Z",
+     "iopub.status.idle": "2024-11-12T01:23:10.856787Z",
+     "shell.execute_reply": "2024-11-12T01:23:10.855388Z",
+     "shell.execute_reply.started": "2024-11-12T01:23:10.841408Z"
+    }
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "{'default': QCSpecification(program='psi4', driver=<SinglepointDriver.hessian: 'hessian'>, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': [<SCFProperties.Dipole: 'dipole'>, <SCFProperties.Quadrupole: 'quadrupole'>, <SCFProperties.WibergLowdinIndices: 'wiberg_lowdin_indices'>, <SCFProperties.MayerIndices: 'mayer_indices'>]}, protocols=AtomicResultProtocols(wavefunction=<WavefunctionProtocolEnum.none: 'none'>, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=<NativeFilesProtocolEnum.none: 'none'>))}"
+      ]
+     },
+     "execution_count": 7,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "dataset._get_specifications()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 9,
+   "id": "34a3958a-d774-481a-9e81-69bebbd06493",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:23:52.820602Z",
+     "iopub.status.busy": "2024-11-12T01:23:52.819671Z",
+     "iopub.status.idle": "2024-11-12T01:23:55.318347Z",
+     "shell.execute_reply": "2024-11-12T01:23:55.317976Z",
+     "shell.execute_reply.started": "2024-11-12T01:23:52.820560Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "opt_hashes = {\n",
+    "        rec.final_molecule.get_hash() for rec, _mol in filtered.to_records()\n",
+    "    }"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "id": "1e0980b0-0e57-4d08-a0fc-aa49c15e9cf8",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:24:16.132512Z",
+     "iopub.status.busy": "2024-11-12T01:24:16.131645Z",
+     "iopub.status.idle": "2024-11-12T01:24:16.146242Z",
+     "shell.execute_reply": "2024-11-12T01:24:16.144938Z",
+     "shell.execute_reply.started": "2024-11-12T01:24:16.132471Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "new_hashes = {\n",
+    "    qcemol.identifiers.molecule_hash\n",
+    "    for moldata in dataset.dataset.values()\n",
+    "    for qcemol in moldata.initial_molecules\n",
+    "}\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
+   "id": "4e1be1c3-d67c-4703-a454-9c989f2dc7c8",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:24:22.433788Z",
+     "iopub.status.busy": "2024-11-12T01:24:22.432933Z",
+     "iopub.status.idle": "2024-11-12T01:24:22.447630Z",
+     "shell.execute_reply": "2024-11-12T01:24:22.446630Z",
+     "shell.execute_reply.started": "2024-11-12T01:24:22.433746Z"
+    }
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "True"
+      ]
+     },
+     "execution_count": 11,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "opt_hashes==new_hashes"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "3edb7cf3-0065-4031-9e99-e9e432f840d8",
+   "metadata": {},
+   "source": [
+    "Final optimization molecules and new Hessian molecules should be identical."
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "8e812a07-bd89-47f2-9380-6c939838aac6",
+   "metadata": {},
+   "source": [
+    "# Exporting dataset"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 12,
+   "id": "d69c1de7-42a6-407f-a555-6fc5a7ef0e61",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:24:38.040314Z",
+     "iopub.status.busy": "2024-11-12T01:24:38.039564Z",
+     "iopub.status.idle": "2024-11-12T01:24:39.498041Z",
+     "shell.execute_reply": "2024-11-12T01:24:39.497645Z",
+     "shell.execute_reply.started": "2024-11-12T01:24:38.040266Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "{'default': QCSpec(method='B3LYP-D3BJ', basis='DZVP', program='psi4', spec_name='default', spec_description='Standard OpenFF optimization quantum chemistry specification.', store_wavefunction=<WavefunctionProtocolEnum.none: 'none'>, implicit_solvent=None, maxiter=200, scf_properties=[<SCFProperties.Dipole: 'dipole'>, <SCFProperties.Quadrupole: 'quadrupole'>, <SCFProperties.WibergLowdinIndices: 'wiberg_lowdin_indices'>, <SCFProperties.MayerIndices: 'mayer_indices'>], keywords={})}\n"
+     ]
+    }
+   ],
+   "source": [
+    "dataset.export_dataset(\"dataset.json.bz2\")\n",
+    "dataset.molecules_to_file('dataset.smi', 'smi')\n",
+    "dataset.visualize(\"dataset.pdf\", columns=8)\n",
+    "\n",
+    "print(dataset.qc_specifications)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "88a45064-d703-457e-b29b-ba0aa758ca9a",
+   "metadata": {},
+   "source": [
+    "# Dataset information"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 14,
+   "id": "dc940078-e0e4-4395-9e71-69e49064d3a1",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:25:40.255588Z",
+     "iopub.status.busy": "2024-11-12T01:25:40.253994Z",
+     "iopub.status.idle": "2024-11-12T01:25:40.265387Z",
+     "shell.execute_reply": "2024-11-12T01:25:40.264074Z",
+     "shell.execute_reply.started": "2024-11-12T01:25:40.255523Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "import numpy as np\n",
+    "from collections import Counter"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 15,
+   "id": "388aff3d-ff0a-4c36-9d83-e6ec82d31db8",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:25:40.431555Z",
+     "iopub.status.busy": "2024-11-12T01:25:40.429905Z",
+     "iopub.status.idle": "2024-11-12T01:25:40.441579Z",
+     "shell.execute_reply": "2024-11-12T01:25:40.440425Z",
+     "shell.execute_reply.started": "2024-11-12T01:25:40.431497Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "n_molecules: 99\n",
+      "n_conformers: 327\n"
+     ]
+    }
+   ],
+   "source": [
+    "print(\"n_molecules:\", dataset.n_molecules)\n",
+    "print(\"n_conformers:\", dataset.n_records)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 16,
+   "id": "8e7d50e8-201d-4f32-a2fd-c3daa60fe35d",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:25:49.370929Z",
+     "iopub.status.busy": "2024-11-12T01:25:49.370087Z",
+     "iopub.status.idle": "2024-11-12T01:25:50.323727Z",
+     "shell.execute_reply": "2024-11-12T01:25:50.323356Z",
+     "shell.execute_reply.started": "2024-11-12T01:25:49.370892Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "n_confs = np.array(\n",
+    "    [mol.n_conformers for mol in dataset.molecules]\n",
+    ")\n",
+    "n_heavy_atoms = np.array(\n",
+    "    [mol.to_rdkit().GetNumHeavyAtoms() for mol in dataset.molecules]\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 17,
+   "id": "7ccb51cc-523a-43cd-8ab0-b5d63f9141fc",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:25:51.205755Z",
+     "iopub.status.busy": "2024-11-12T01:25:51.205259Z",
+     "iopub.status.idle": "2024-11-12T01:25:51.216055Z",
+     "shell.execute_reply": "2024-11-12T01:25:51.215261Z",
+     "shell.execute_reply.started": "2024-11-12T01:25:51.205722Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Number of conformers (min, mean, max): 1 3.303030303030303 22\n",
+      "# heavy atoms\n",
+      "  7: 1\n",
+      "  9: 1\n",
+      " 10: 3\n",
+      " 11: 24\n",
+      " 12: 20\n",
+      " 13: 11\n",
+      " 14: 6\n",
+      " 15: 6\n",
+      " 16: 3\n",
+      " 17: 5\n",
+      " 18: 3\n",
+      " 19: 6\n",
+      " 20: 2\n",
+      " 21: 1\n",
+      " 22: 4\n",
+      " 23: 1\n",
+      " 24: 2\n"
+     ]
+    }
+   ],
+   "source": [
+    "print(\n",
+    "    \"Number of conformers (min, mean, max):\",\n",
+    "    n_confs.min(), n_confs.mean(), n_confs.max()\n",
+    ")\n",
+    "print(\"# heavy atoms\")\n",
+    "counts = Counter(n_heavy_atoms)\n",
+    "for n_heavy in sorted(counts):\n",
+    "    print(f\"{str(n_heavy):>3}: {counts[n_heavy]}\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 18,
+   "id": "62625c83-8904-44f7-b219-8c88827bb971",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:25:51.854833Z",
+     "iopub.status.busy": "2024-11-12T01:25:51.853913Z",
+     "iopub.status.idle": "2024-11-12T01:25:52.236624Z",
+     "shell.execute_reply": "2024-11-12T01:25:52.236307Z",
+     "shell.execute_reply.started": "2024-11-12T01:25:51.854788Z"
+    }
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "{-1.0, 0.0, 1.0}"
+      ]
+     },
+     "execution_count": 18,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "from openff.units import unit\n",
+    "unique_charges = set([\n",
+    "    mol.total_charge.m_as(unit.elementary_charge)\n",
+    "    for mol in dataset.molecules\n",
+    "])\n",
+    "unique_charges"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 19,
+   "id": "f0291cf3-b3b4-4dfd-a2ac-07612c8d713a",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:25:52.571884Z",
+     "iopub.status.busy": "2024-11-12T01:25:52.571371Z",
+     "iopub.status.idle": "2024-11-12T01:25:52.929324Z",
+     "shell.execute_reply": "2024-11-12T01:25:52.929009Z",
+     "shell.execute_reply.started": "2024-11-12T01:25:52.571852Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "MW (min, mean, max): 221.94791675 318.5357888080808 533.916695\n"
+     ]
+    }
+   ],
+   "source": [
+    "masses = np.array([\n",
+    "    sum([atom.mass.m for atom in mol.atoms])\n",
+    "    for mol in dataset.molecules\n",
+    "])\n",
+    "print(\"MW (min, mean, max):\", masses.min(), masses.mean(), masses.max())"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 20,
+   "id": "4d17e60d-eb09-4a0c-a243-8c05fba536db",
+   "metadata": {
+    "execution": {
+     "iopub.execute_input": "2024-11-12T01:25:53.423114Z",
+     "iopub.status.busy": "2024-11-12T01:25:53.422037Z",
+     "iopub.status.idle": "2024-11-12T01:25:53.777148Z",
+     "shell.execute_reply": "2024-11-12T01:25:53.776806Z",
+     "shell.execute_reply.started": "2024-11-12T01:25:53.423069Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "{'F', 'H', 'N', 'Cl', 'C', 'O', 'Br', 'I', 'S'}\n"
+     ]
+    }
+   ],
+   "source": [
+    "elements = set(\n",
+    "    atom.symbol\n",
+    "    for mol in dataset.molecules\n",
+    "    for atom in mol.atoms\n",
+    ")\n",
+    "print(elements)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "9bdd7a35-9d41-4307-bb8c-26d1d5115435",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3 (ipykernel)",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.12.7"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}
diff --git a/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/input-environment.yaml b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/input-environment.yaml
new file mode 100644
index 00000000..fe4da71f
--- /dev/null
+++ b/submissions/2024-11-11-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/input-environment.yaml
@@ -0,0 +1,20 @@
+name: submit-hess-ds-newqcs
+channels:
+  - conda-forge
+  - openeye
+dependencies:
+  - python
+  - openff-toolkit
+  - openff-qcsubmit >= 0.54
+  - openmmforcefields
+  - openeye::openeye-toolkits
+  - openff-interchange-base
+  - qcportal
+  - jupyter
+  - ipython
+  - ipdb
+  - smirnoff-plugins
+  - tqdm
+  - cmiles
+  - mamba==2.0.2
+  - nglview