Published April 29, 2026
| Version v1.0
Dataset
Open
GAJTEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of GAJTEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(7.1 MB)
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md5:79ae85b8b1a2826c332e6ac3b1cd2141
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745 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo00240a004 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.053 |
| E(S2) SA-CASSCF / eV | 7.745 |
| E(T1) SA-CASSCF / eV | 4.057 |
| E(T2) SA-CASSCF / eV | 4.777 |
| f(S1) SA-CASSCF | 0.036738484 |
| f(S2) SA-CASSCF | 0.020840158 |
| E(S1) SC-NEVPT2 / eV | 5.383 |
| E(S2) SC-NEVPT2 / eV | 6.695 |
| E(T1) SC-NEVPT2 / eV | 4.613 |
| E(T2) SC-NEVPT2 / eV | 4.727 |
| f(S1) SC-NEVPT2 | 0.039136234 |
| f(S2) SC-NEVPT2 | 0.018014957 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GAJTEQ |
| SMILES | O=S(=O)(O- )n+ 1ccccc1 |
| InChI | InChI=1S/C5H5NO3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H |
| Molecular Formula | C5 H5 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GAJTEQ&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* |