Published April 29, 2026
| Version v1.0
Dataset
Open
GIWBUJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of GIWBUJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(73.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/a803027h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.027 |
| E(S2) SA-CASSCF / eV | 5.899 |
| E(T1) SA-CASSCF / eV | 3.533 |
| E(T2) SA-CASSCF / eV | 3.629 |
| f(S1) SA-CASSCF | 0.005464124 |
| f(S2) SA-CASSCF | 0.084671717 |
| E(S1) SC-NEVPT2 / eV | 3.093 |
| E(S2) SC-NEVPT2 / eV | 4.077 |
| E(T1) SC-NEVPT2 / eV | 3.007 |
| E(T2) SC-NEVPT2 / eV | 3.33 |
| f(S1) SC-NEVPT2 | 0.003361861 |
| f(S2) SC-NEVPT2 | 0.058521918 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GIWBUJ |
| SMILES | CCCCCCSC1=C(SCCCCCC)SC(S1)=C1SC2=CSC=C2S1 |
| InChI | InChI=1S/C20H28S7/c1-3-5-7-9-11-22-17-18(23-12-10-8-6-4-2)27-20(26-17)19-24-15-13-21-14-16(15)25-19/h13-14H,3-12H2,1-2H3 |
| Molecular Formula | C20 H28 S7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIWBUJ&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* |