Published April 29, 2026
| Version v1.0
Dataset
Open
VOCVIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of VOCVIU. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11224-012-0126-8 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.399 |
| E(S2) SA-CASSCF / eV | 6.908 |
| E(T1) SA-CASSCF / eV | 3.346 |
| E(T2) SA-CASSCF / eV | 4.357 |
| f(S1) SA-CASSCF | 0.011719217 |
| f(S2) SA-CASSCF | 0.083544703 |
| E(S1) SC-NEVPT2 / eV | 4.768 |
| E(S2) SC-NEVPT2 / eV | 6.353 |
| E(T1) SC-NEVPT2 / eV | 3.883 |
| E(T2) SC-NEVPT2 / eV | 4.377 |
| f(S1) SC-NEVPT2 | 0.012704177 |
| f(S2) SC-NEVPT2 | 0.076836647 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VOCVIU |
| SMILES | N#Cc1cc(SC23CC4CC(CC(C4)C2)C3)c(SC23CC4CC(CC(C4)C2)C3)cc1C#N |
| InChI | InChI=1S/C28H32N2S2/c29-15-23-7-25(31-27-9-17-1-18(10-27)3-19(2-17)11-27)26(8-24(23)16-30)32-28-12-20-4-21(13-28)6-22(5-20)14-28/h7-8,17-22H,1-6,9-14H2 |
| Molecular Formula | C28 H32 N2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VOCVIU&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* |