Add i hessians

[amcisaac]

New Submission Checklist

• Created a new folder in the submissions directory containing the dataset
• Added README.md describing the dataset see here for examples
• All files used to produce the dataset are included with a description
• Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
• Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
• 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.
• QCSubmit validation passed
• Made a new dataset entry in the mapping table in repository README.md
• Ready to submit!

[amcisaac]

Note that the linked iodine optimization dataset has the title QMDataset Dipeptides but is actually the iodine optimization dataset, when you look at the name/description.

[openff-dangerbot]

QCSubmit Validation Report

	submissions/2024-10-08-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.json.bz2
Dataset Name	OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type	DataSet
Elements	I ,F ,Br ,C ,Cl ,O ,S ,N ,H
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-10-08-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	🔥
Valid SCF Properties	🔥
Full Basis Coverage	🔥

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/2024-10-08-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.json.bz2
Dataset Name	OpenFF Iodine Chemistry Hessian Dataset v1.0
Dataset Type	DataSet
Elements	I ,F ,Br ,C ,Cl ,O ,S ,N ,H
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-10-08-OpenFF-Iodine-Chemistry-Hessian-Dataset-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	🔥
Valid SCF Properties	🔥
Full Basis Coverage	🔥

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