Add protomer hessians

[amcisaac]

New Submission Checklist

• [x] Created a new folder in the submissions directory containing the dataset
• [x] Added README.md describing the dataset see here for examples
• [x] All files used to produce the dataset are included with a description
• [x] Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
• [x] Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
• [x] A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
• [x] QCSubmit validation passed
• [x] Made a new dataset entry in the mapping table in repository README.md
• [x] Ready to submit!

[openff-dangerbot]

QCSubmit Validation Report

	submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/dataset.json.bz2
Dataset Name	OpenFF Gen2 Hessian Dataset Protomers v1.0
Dataset Type	DataSet
Elements	H ,C ,Cl ,P ,F ,Br ,O ,N ,S
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	:fire:
Valid SCF Properties	:fire:
Full Basis Coverage	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

[openff-dangerbot]

QCSubmit Validation Report

	submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/dataset.json.bz2
Dataset Name	OpenFF Gen2 Hessian Dataset Protomers v1.0
Dataset Type	DataSet
Elements	H ,C ,Cl ,P ,F ,Br ,O ,N ,S
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	:fire:
Valid SCF Properties	:fire:
Full Basis Coverage	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

[openff-dangerbot]

QCSubmit Validation Report

	submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/dataset.json.bz2
Dataset Name	OpenFF Gen2 Hessian Dataset Protomers v1.0
Dataset Type	DataSet
Elements	H ,C ,Cl ,P ,F ,Br ,O ,N ,S
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	:fire:
Valid SCF Properties	:fire:
Full Basis Coverage	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |