Published April 29, 2026
| Version v1.0
Dataset
Open
VUYHAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of VUYHAY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270188007498 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.116 |
| E(S2) SA-CASSCF / eV | 4.348 |
| E(T1) SA-CASSCF / eV | 2.947 |
| E(T2) SA-CASSCF / eV | 3.111 |
| f(S1) SA-CASSCF | 9.05e-05 |
| f(S2) SA-CASSCF | 0.001266855 |
| E(S1) SC-NEVPT2 / eV | 3.273 |
| E(S2) SC-NEVPT2 / eV | 4.353 |
| E(T1) SC-NEVPT2 / eV | 3.157 |
| E(T2) SC-NEVPT2 / eV | 3.266 |
| f(S1) SC-NEVPT2 | 9.51e-05 |
| f(S2) SC-NEVPT2 | 0.001268387 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VUYHAY |
| SMILES | CCNH+ (CC)CCNC(=S)S- |
| InChI | InChI=1S/C7H16N2S2/c1-3-9(4-2)6-5-8-7(10)11/h3-6H2,1-2H3,(H2,8,10,11) |
| Molecular Formula | C7 H16 N2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUYHAY&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* |