Published April 29, 2026
| Version v1.0
Dataset
Open
QIVJOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIVJOV. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.2008.82 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.596 |
| E(S2) SA-CASSCF / eV | 6.068 |
| E(T1) SA-CASSCF / eV | 2.793 |
| E(T2) SA-CASSCF / eV | 2.8 |
| f(S1) SA-CASSCF | 5.2e-08 |
| f(S2) SA-CASSCF | 2.739419998 |
| E(S1) SC-NEVPT2 / eV | 2.89 |
| E(S2) SC-NEVPT2 / eV | 4.832 |
| E(T1) SC-NEVPT2 / eV | 2.431 |
| E(T2) SC-NEVPT2 / eV | 2.44 |
| f(S1) SC-NEVPT2 | 4.5e-08 |
| f(S2) SC-NEVPT2 | 1.304820741 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIVJOV |
| SMILES | CSC1=C(SC)SC(S1)=CC=C1SC2=C(S1)SC(S2)=CC=C1SC(=C(SC)S1)SC |
| InChI | InChI=1S/C18H16S12/c1-19-13-14(20-2)24-9(23-13)5-7-11-27-17-18(28-11)30-12(29-17)8-6-10-25-15(21-3)16(22-4)26-10/h5-8H,1-4H3 |
| Molecular Formula | C18 H16 S12 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIVJOV&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* |