Published April 29, 2026
| Version v1.0
Dataset
Open
NUQFAI
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUQFAI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989015016217 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.062 |
| E(S2) SA-CASSCF / eV | 5.391 |
| E(T1) SA-CASSCF / eV | 3.015 |
| E(T2) SA-CASSCF / eV | 4.287 |
| f(S1) SA-CASSCF | 0.311514539 |
| f(S2) SA-CASSCF | 0.272415022 |
| E(S1) SC-NEVPT2 / eV | 4.337 |
| E(S2) SC-NEVPT2 / eV | 4.534 |
| E(T1) SC-NEVPT2 / eV | 3.103 |
| E(T2) SC-NEVPT2 / eV | 4.32 |
| f(S1) SC-NEVPT2 | 0.266937725 |
| f(S2) SC-NEVPT2 | 0.229075136 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUQFAI |
| SMILES | CCOC(=O)C1=C(SC(=C1C)C(C)=O)N=CN(C)C |
| InChI | InChI=1S/C13H18N2O3S/c1-6-18-13(17)10-8(2)11(9(3)16)19-12(10)14-7-15(4)5/h7H,6H2,1-5H3 |
| Molecular Formula | C13 H18 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUQFAI&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* |