Published April 29, 2026
| Version v1.0
Dataset
Open
FAJYUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of FAJYUK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(22.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4020(98)00450-5 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.968 |
| E(S2) SA-CASSCF / eV | 4.303 |
| E(T1) SA-CASSCF / eV | 2.795 |
| E(T2) SA-CASSCF / eV | 3.943 |
| f(S1) SA-CASSCF | 0.515913938 |
| f(S2) SA-CASSCF | 1.16e-05 |
| E(S1) SC-NEVPT2 / eV | 3.898 |
| E(S2) SC-NEVPT2 / eV | 3.934 |
| E(T1) SC-NEVPT2 / eV | 2.939 |
| E(T2) SC-NEVPT2 / eV | 3.622 |
| f(S1) SC-NEVPT2 | 0.511370458 |
| f(S2) SC-NEVPT2 | 1.05e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FAJYUK |
| SMILES | COCC1CCCN1C1=CC=C(S1)N(=O)=O |
| InChI | InChI=1S/C10H14N2O3S/c1-15-7-8-3-2-6-11(8)9-4-5-10(16-9)12(13)14/h4-5,8H,2-3,6-7H2,1H3 |
| Molecular Formula | C10 H14 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAJYUK&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* |