Published April 29, 2026
| Version v1.0
Dataset
Open
FAXRII
Description
Excited state energies, ORCA output file and optimised ground state geometry of FAXRII. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2017.06.044 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 1.6 |
| E(S2) SA-CASSCF / eV | 2.022 |
| E(T1) SA-CASSCF / eV | 1.0 |
| E(T2) SA-CASSCF / eV | 1.588 |
| f(S1) SA-CASSCF | 0.000268793 |
| f(S2) SA-CASSCF | 0.192024234 |
| E(S1) SC-NEVPT2 / eV | 2.209 |
| E(S2) SC-NEVPT2 / eV | 2.215 |
| E(T1) SC-NEVPT2 / eV | 1.641 |
| E(T2) SC-NEVPT2 / eV | 2.205 |
| f(S1) SC-NEVPT2 | 0.000372271 |
| f(S2) SC-NEVPT2 | 0.209740511 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FAXRII |
| SMILES | CC(=NH+ N- C(=S)N1CCCC1)C1=Cc2ccccc2OC1=O |
| InChI | InChI=1S/C16H17N3O2S/c1-11(17-18-16(22)19-8-4-5-9-19)13-10-12-6-2-3-7-14(12)21-15(13)20/h2-3,6-7,10,17H,4-5,8-9H2,1H3 |
| Molecular Formula | C16 H17 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAXRII&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* |