Published April 29, 2026
| Version v1.0
Dataset
Open
VETFEI
Description
Excited state energies, ORCA output file and optimised ground state geometry of VETFEI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adma.201701476 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.17 |
| E(S2) SA-CASSCF / eV | 4.085 |
| E(T1) SA-CASSCF / eV | 3.154 |
| E(T2) SA-CASSCF / eV | 4.015 |
| f(S1) SA-CASSCF | 0.001489662 |
| f(S2) SA-CASSCF | 0.002694091 |
| E(S1) SC-NEVPT2 / eV | 3.285 |
| E(S2) SC-NEVPT2 / eV | 3.941 |
| E(T1) SC-NEVPT2 / eV | 3.289 |
| E(T2) SC-NEVPT2 / eV | 3.89 |
| f(S1) SC-NEVPT2 | 0.001543416 |
| f(S2) SC-NEVPT2 | 0.002598854 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VETFEI |
| SMILES | CC1(C)c2ccccc2N(c2ccc3c(c2)S(=O)(=O)c2ccccc2S3(=O)=O)c2ccccc12 |
| InChI | InChI=1S/C27H21NO4S2/c1-27(2)19-9-3-5-11-21(19)28(22-12-6-4-10-20(22)27)18-15-16-25-26(17-18)34(31,32)24-14-8-7-13-23(24)33(25,29)30/h3-17H,1-2H3 |
| Molecular Formula | C27 H21 N1 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VETFEI&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* |