Published April 29, 2026
| Version v1.0
Dataset
Open
XOWGAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of XOWGAT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(28.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2014.10.037 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.209 |
| E(S2) SA-CASSCF / eV | 4.54 |
| E(T1) SA-CASSCF / eV | 2.821 |
| E(T2) SA-CASSCF / eV | 3.113 |
| f(S1) SA-CASSCF | 7.34e-05 |
| f(S2) SA-CASSCF | 0.441280379 |
| E(S1) SC-NEVPT2 / eV | 3.455 |
| E(S2) SC-NEVPT2 / eV | 3.872 |
| E(T1) SC-NEVPT2 / eV | 3.097 |
| E(T2) SC-NEVPT2 / eV | 3.383 |
| f(S1) SC-NEVPT2 | 7.9e-05 |
| f(S2) SC-NEVPT2 | 0.376296171 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XOWGAT |
| SMILES | CCOC(=O)CNC(=S)C=C(O)c1ccc(Cl)cc1 |
| InChI | InChI=1S/C13H14ClNO3S/c1-2-18-13(17)8-15-12(19)7-11(16)9-3-5-10(14)6-4-9/h3-7,16H,2,8H2,1H3,(H,15,19) |
| Molecular Formula | C13 H14 Cl1 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XOWGAT&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* |