Published April 29, 2026
| Version v1.0
Dataset
Open
VAWFIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of VAWFIJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp053142u (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.387 |
| E(S2) SA-CASSCF / eV | 5.802 |
| E(T1) SA-CASSCF / eV | 3.941 |
| E(T2) SA-CASSCF / eV | 4.12 |
| f(S1) SA-CASSCF | 3.22e-06 |
| f(S2) SA-CASSCF | 0.524436818 |
| E(S1) SC-NEVPT2 / eV | 3.659 |
| E(S2) SC-NEVPT2 / eV | 4.813 |
| E(T1) SC-NEVPT2 / eV | 3.367 |
| E(T2) SC-NEVPT2 / eV | 3.681 |
| f(S1) SC-NEVPT2 | 2.69e-06 |
| f(S2) SC-NEVPT2 | 0.435092634 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VAWFIJ |
| SMILES | CC(C)(C)NSc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C10H14N2O2S/c1-10(2,3)11-15-9-6-4-8(5-7-9)12(13)14/h4-7,11H,1-3H3 |
| Molecular Formula | C10 H14 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VAWFIJ&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* |