Published April 29, 2026
| Version v1.0
Dataset
Open
GEYHIB
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEYHIB. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo972337y (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.414 |
| E(S2) SA-CASSCF / eV | 6.462 |
| E(T1) SA-CASSCF / eV | 3.542 |
| E(T2) SA-CASSCF / eV | 3.586 |
| f(S1) SA-CASSCF | 0.000914308 |
| f(S2) SA-CASSCF | 0.043948374 |
| E(S1) SC-NEVPT2 / eV | 2.755 |
| E(S2) SC-NEVPT2 / eV | 5.012 |
| E(T1) SC-NEVPT2 / eV | 3.403 |
| E(T2) SC-NEVPT2 / eV | 3.621 |
| f(S1) SC-NEVPT2 | 0.000465304 |
| f(S2) SC-NEVPT2 | 0.034090598 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEYHIB |
| SMILES | C1COC2SC3=C(SC2O1)SC(S3)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C12H10O2S8/c1-2-14-6-5(13-1)17-9-10(18-6)22-12(21-9)11-19-7-8(20-11)16-4-3-15-7/h5-6H,1-4H2 |
| Molecular Formula | C12 H10 O2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEYHIB&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* |