Published April 29, 2026
| Version v1.0
Dataset
Open
FAMCIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of FAMCIF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo00371a024 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.692 |
| E(S2) SA-CASSCF / eV | 4.157 |
| E(T1) SA-CASSCF / eV | 2.558 |
| E(T2) SA-CASSCF / eV | 2.781 |
| f(S1) SA-CASSCF | 3.15e-05 |
| f(S2) SA-CASSCF | 0.038261332 |
| E(S1) SC-NEVPT2 / eV | 2.962 |
| E(S2) SC-NEVPT2 / eV | 3.606 |
| E(T1) SC-NEVPT2 / eV | 2.858 |
| E(T2) SC-NEVPT2 / eV | 3.085 |
| f(S1) SC-NEVPT2 | 3.46e-05 |
| f(S2) SC-NEVPT2 | 0.033185978 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FAMCIF |
| SMILES | CSSC1=NC(=S)N(C(=N1)SC)c1c(C)cccc1C |
| InChI | InChI=1S/C13H15N3S4/c1-8-6-5-7-9(2)10(8)16-12(17)14-11(20-19-4)15-13(16)18-3/h5-7H,1-4H3 |
| Molecular Formula | C13 H15 N3 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAMCIF&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* |