Published April 29, 2026
| Version v1.0
Dataset
Open
GAVJET
Description
Excited state energies, ORCA output file and optimised ground state geometry of GAVJET. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536805027728 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 8.017 |
| E(S2) SA-CASSCF / eV | 8.446 |
| E(T1) SA-CASSCF / eV | 7.981 |
| E(T2) SA-CASSCF / eV | 8.362 |
| f(S1) SA-CASSCF | 0.004863937 |
| f(S2) SA-CASSCF | 0.040122333 |
| E(S1) SC-NEVPT2 / eV | 7.832 |
| E(S2) SC-NEVPT2 / eV | 8.774 |
| E(T1) SC-NEVPT2 / eV | 7.814 |
| E(T2) SC-NEVPT2 / eV | 8.705 |
| f(S1) SC-NEVPT2 | 0.004751991 |
| f(S2) SC-NEVPT2 | 0.041681564 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GAVJET |
| SMILES | O=S(=O)(O- )CCCNH+ 1CCOCC1 |
| InChI | InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) |
| Molecular Formula | C7 H15 N1 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GAVJET&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* |