Published April 29, 2026
| Version v1.0
Dataset
Open
CAVJUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of CAVJUF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(40.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b507163a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.148 |
| E(S2) SA-CASSCF / eV | 5.018 |
| E(T1) SA-CASSCF / eV | 3.679 |
| E(T2) SA-CASSCF / eV | 3.884 |
| f(S1) SA-CASSCF | 0.001780906 |
| f(S2) SA-CASSCF | 0.022453252 |
| E(S1) SC-NEVPT2 / eV | 2.535 |
| E(S2) SC-NEVPT2 / eV | 3.846 |
| E(T1) SC-NEVPT2 / eV | 2.73 |
| E(T2) SC-NEVPT2 / eV | 3.146 |
| f(S1) SC-NEVPT2 | 0.001088467 |
| f(S2) SC-NEVPT2 | 0.017209271 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CAVJUF |
| SMILES | C1COC2=C(O1)SC(S2)=C1SC2=C(SC(CS2)c2ccncc2)S1 |
| InChI | InChI=1S/C15H11NO2S6/c1-3-16-4-2-8(1)9-7-19-12-13(20-9)24-15(23-12)14-21-10-11(22-14)18-6-5-17-10/h1-4,9H,5-7H2 |
| Molecular Formula | C15 H11 N1 O2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CAVJUF&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* |