Update nagl spec vacuum dataset

[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.
• [ ] QCSubmit validation passed
• [x] Made a new dataset entry in the mapping table in repository README.md
• [ ] Ready to submit!

Compute Expansion Checklist

• [ ] Compute expansion filename matches pattern compute*.json; may feature a compression extension, such as .bz2
• [ ] QCSubmit validation passed
• [ ] Ready to submit!

[openff-dangerbot]

QCSubmit Validation Report

	submissions/2024-09-06-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.0/dataset.json.bz2
Dataset Name	OpenFF NAGL2 ESP Timing Benchmark v1.0
Dataset Type	DataSet
Elements	C ,N ,Br ,O ,S ,H ,F ,I ,P ,Cl
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-09-06-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.0/dataset.json.bz2/pbe0/def2-TZVPPD
Specification Name	pbe0/def2-TZVPPD
Method	pbe0
Basis	def2-TZVPPD
Wavefunction Protocol	orbitals_and_eigenvalues
Implicit Solvent
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:
Valid SCF Properties	:fire:
Full Basis Coverage	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

[amcisaac]

Hm, good question. The previous one all the calculations crashed due to the functional not actually being supported, so I think it's OK to leave it...But maybe best to ask Lily then.