Published April 29, 2026
| Version v1.0
Dataset
Open
JAPFAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of JAPFAH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270189005214 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.398 |
| E(S2) SA-CASSCF / eV | 5.701 |
| E(T1) SA-CASSCF / eV | 3.015 |
| E(T2) SA-CASSCF / eV | 4.008 |
| f(S1) SA-CASSCF | 0.024774854 |
| f(S2) SA-CASSCF | 0.441429805 |
| E(S1) SC-NEVPT2 / eV | 4.313 |
| E(S2) SC-NEVPT2 / eV | 5.434 |
| E(T1) SC-NEVPT2 / eV | 2.89 |
| E(T2) SC-NEVPT2 / eV | 4.001 |
| f(S1) SC-NEVPT2 | 0.024294468 |
| f(S2) SC-NEVPT2 | 0.420745795 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JAPFAH |
| SMILES | O=C1N2CCSC2=NC1=Cc1cccc(c1)N(=O)=O |
| InChI | InChI=1S/C12H9N3O3S/c16-11-10(13-12-14(11)4-5-19-12)7-8-2-1-3-9(6-8)15(17)18/h1-3,6-7H,4-5H2 |
| Molecular Formula | C12 H9 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JAPFAH&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |