Published April 29, 2026
| Version v1.0
Dataset
Open
CICTAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CICTAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270184006806 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.893 |
| E(S2) SA-CASSCF / eV | 7.569 |
| E(T1) SA-CASSCF / eV | 3.787 |
| E(T2) SA-CASSCF / eV | 4.823 |
| f(S1) SA-CASSCF | 0.001588959 |
| f(S2) SA-CASSCF | 0.039225535 |
| E(S1) SC-NEVPT2 / eV | 5.258 |
| E(S2) SC-NEVPT2 / eV | 6.453 |
| E(T1) SC-NEVPT2 / eV | 4.346 |
| E(T2) SC-NEVPT2 / eV | 4.847 |
| f(S1) SC-NEVPT2 | 0.001707383 |
| f(S2) SC-NEVPT2 | 0.033440864 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CICTAJ |
| SMILES | CNH+ 1CCCc2ccc(cc12)S(=O)(=O)O- |
| InChI | InChI=1S/C10H13NO3S/c1-11-6-2-3-8-4-5-9(7-10(8)11)15(12,13)14/h4-5,7H,2-3,6H2,1H3,(H,12,13,14) |
| Molecular Formula | C10 H13 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CICTAJ&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* |