Published April 29, 2026
| Version v1.0
Dataset
Open
JIBCIG03
Description
Excited state energies, ORCA output file and optimised ground state geometry of JIBCIG03. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s100510051029 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.949 |
| E(S2) SA-CASSCF / eV | 7.38 |
| E(T1) SA-CASSCF / eV | 3.827 |
| E(T2) SA-CASSCF / eV | 4.867 |
| f(S1) SA-CASSCF | 0.001069227 |
| f(S2) SA-CASSCF | 0.066302191 |
| E(S1) SC-NEVPT2 / eV | 5.324 |
| E(S2) SC-NEVPT2 / eV | 6.332 |
| E(T1) SC-NEVPT2 / eV | 4.372 |
| E(T2) SC-NEVPT2 / eV | 4.911 |
| f(S1) SC-NEVPT2 | 0.001150326 |
| f(S2) SC-NEVPT2 | 0.056886406 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JIBCIG03 |
| SMILES | CN+ (C)(C)c1ccc(cc1)S(=O)(=O)O- |
| InChI | InChI=1S/C9H13NO3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3 |
| Molecular Formula | C9 H13 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JIBCIG03&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* |