Published April 29, 2026
| Version v1.0
Dataset
Open
SUVFAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUVFAR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2010.06.034 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.831 |
| E(S2) SA-CASSCF / eV | 6.361 |
| E(T1) SA-CASSCF / eV | 3.609 |
| E(T2) SA-CASSCF / eV | 3.976 |
| f(S1) SA-CASSCF | 0.002957897 |
| f(S2) SA-CASSCF | 0.164301785 |
| E(S1) SC-NEVPT2 / eV | 2.753 |
| E(S2) SC-NEVPT2 / eV | 2.976 |
| E(T1) SC-NEVPT2 / eV | 3.408 |
| E(T2) SC-NEVPT2 / eV | 4.029 |
| f(S1) SC-NEVPT2 | 0.00168565 |
| f(S2) SC-NEVPT2 | 0.076858719 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUVFAR |
| SMILES | CC1(C)C2CC1C1=C(C2)SC2=C(SC(S2)=C2SC3=C(SCCS3)S2)S1 |
| InChI | InChI=1S/C17H16S8/c1-17(2)7-5-8(17)10-9(6-7)20-13-14(21-10)25-16(24-13)15-22-11-12(23-15)19-4-3-18-11/h7-8H,3-6H2,1-2H3 |
| Molecular Formula | C17 H16 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUVFAR&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* |