Published April 29, 2026
| Version v1.0
Dataset
Open
SEVFIL
Description
Excited state energies, ORCA output file and optimised ground state geometry of SEVFIL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(71.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2414314618004029 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.033 |
| E(S2) SA-CASSCF / eV | 5.567 |
| E(T1) SA-CASSCF / eV | 3.153 |
| E(T2) SA-CASSCF / eV | 3.982 |
| f(S1) SA-CASSCF | 0.055909677 |
| f(S2) SA-CASSCF | 0.503184151 |
| E(S1) SC-NEVPT2 / eV | 3.723 |
| E(S2) SC-NEVPT2 / eV | 4.68 |
| E(T1) SC-NEVPT2 / eV | 3.286 |
| E(T2) SC-NEVPT2 / eV | 3.953 |
| f(S1) SC-NEVPT2 | 0.051991725 |
| f(S2) SC-NEVPT2 | 0.336518751 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SEVFIL |
| SMILES | CC(=O)C1=C(Nc2ccccc2)SC(=C1C)C(=O)C1=C(C)N(N=N1)c1ccc(C)cc1 |
| InChI | InChI=1S/C24H22N4O2S/c1-14-10-12-19(13-11-14)28-16(3)21(26-27-28)22(30)23-15(2)20(17(4)29)24(31-23)25-18-8-6-5-7-9-18/h5-13,25H,1-4H3 |
| Molecular Formula | C24 H22 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SEVFIL&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* |