Published April 29, 2026
| Version v1.0
Dataset
Open
SAJQUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAJQUP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(7.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo9720694 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.294 |
| E(S2) SA-CASSCF / eV | 2.507 |
| E(T1) SA-CASSCF / eV | 1.819 |
| E(T2) SA-CASSCF / eV | 2.305 |
| f(S1) SA-CASSCF | 0.090834339 |
| f(S2) SA-CASSCF | 0.382379995 |
| E(S1) SC-NEVPT2 / eV | 3.108 |
| E(S2) SC-NEVPT2 / eV | 3.406 |
| E(T1) SC-NEVPT2 / eV | 3.048 |
| E(T2) SC-NEVPT2 / eV | 3.325 |
| f(S1) SC-NEVPT2 | 0.134889955 |
| f(S2) SC-NEVPT2 | 0.474124522 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAJQUP |
| SMILES | O=C(O- )Cn+ 1ccccc1 |
| InChI | InChI=1S/C7H7NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-5H,6H2 |
| Molecular Formula | C7 H7 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAJQUP&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* |