Published April 29, 2026
| Version v1.0
Dataset
Open
KIGVED
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIGVED. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201301819 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.584 |
| E(S2) SA-CASSCF / eV | 6.413 |
| E(T1) SA-CASSCF / eV | 3.694 |
| E(T2) SA-CASSCF / eV | 3.873 |
| f(S1) SA-CASSCF | 0.200938311 |
| f(S2) SA-CASSCF | 0.005184025 |
| E(S1) SC-NEVPT2 / eV | 2.481 |
| E(S2) SC-NEVPT2 / eV | 3.494 |
| E(T1) SC-NEVPT2 / eV | 2.146 |
| E(T2) SC-NEVPT2 / eV | 3.765 |
| f(S1) SC-NEVPT2 | 0.108763934 |
| f(S2) SC-NEVPT2 | 0.002824417 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIGVED |
| SMILES | COC(=O)c1cccc(SC2=C(SC(S2)=C2SC(=C(S2)Sc2cccc(c2)C(=O)OC)Sc2cccc(c2)C(=O)OC)Sc2cccc(c2)C(=O)OC)c1 |
| InChI | InChI=1S/C38H28O8S8/c1-43-29(39)21-9-5-13-25(17-21)47-33-34(48-26-14-6-10-22(18-26)30(40)44-2)52-37(51-33)38-53-35(49-27-15-7-11-23(19-27)31(41)45-3)36(54-38)50-28-16-8-12-24(20-28)32(42)46-4/h5-20H,1-4H3 |
| Molecular Formula | C38 H28 O8 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIGVED&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* |