Published April 29, 2026
| Version v1.0
Dataset
Open
KEXRAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of KEXRAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.saa.2018.04.028 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.909 |
| E(S2) SA-CASSCF / eV | 5.454 |
| E(T1) SA-CASSCF / eV | 3.417 |
| E(T2) SA-CASSCF / eV | 4.199 |
| f(S1) SA-CASSCF | 0.037858536 |
| f(S2) SA-CASSCF | 1.066451445 |
| E(S1) SC-NEVPT2 / eV | 4.025 |
| E(S2) SC-NEVPT2 / eV | 4.323 |
| E(T1) SC-NEVPT2 / eV | 3.168 |
| E(T2) SC-NEVPT2 / eV | 3.843 |
| f(S1) SC-NEVPT2 | 0.033338294 |
| f(S2) SC-NEVPT2 | 0.786958546 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KEXRAJ |
| SMILES | COc1cccc2C=C(C(C)=NNC(N)=S)C(=O)Oc12 |
| InChI | InChI=1S/C13H13N3O3S/c1-7(15-16-13(14)20)9-6-8-4-3-5-10(18-2)11(8)19-12(9)17/h3-6H,1-2H3,(H3,14,16,20) |
| Molecular Formula | C13 H13 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KEXRAJ&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* |