Published April 29, 2026
| Version v1.0
Dataset
Open
VUKQAU
Description
Excited state energies, ORCA output file and optimised ground state geometry of VUKQAU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(60.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:4adbbb5eddccf8953fbadec06eb44cc8
|
60.6 MB | Download |
|
md5:8e76ece204a9b56593a8190a6a10ea1b
|
2.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b907592e (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.673 |
| E(S2) SA-CASSCF / eV | 6.072 |
| E(T1) SA-CASSCF / eV | 4.135 |
| E(T2) SA-CASSCF / eV | 4.256 |
| f(S1) SA-CASSCF | 0.001277097 |
| f(S2) SA-CASSCF | 1.16e-07 |
| E(S1) SC-NEVPT2 / eV | 2.4 |
| E(S2) SC-NEVPT2 / eV | 3.647 |
| E(T1) SC-NEVPT2 / eV | 2.251 |
| E(T2) SC-NEVPT2 / eV | 3.465 |
| f(S1) SC-NEVPT2 | 0.000655831 |
| f(S2) SC-NEVPT2 | 7e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VUKQAU |
| SMILES | CC(C)(C)C1CC2=C(C1)SC(S2)=C1SC2=C(CC(C2)C(C)(C)C)S1 |
| InChI | InChI=1S/C20H28S4/c1-19(2,3)11-7-13-14(8-11)22-17(21-13)18-23-15-9-12(20(4,5)6)10-16(15)24-18/h11-12H,7-10H2,1-6H3 |
| Molecular Formula | C20 H28 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUKQAU&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* |