Published April 29, 2026
| Version v1.0
Dataset
Open
FIYVIT
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIYVIT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(153.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm049686a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.487 |
| E(S2) SA-CASSCF / eV | 4.632 |
| E(T1) SA-CASSCF / eV | 2.289 |
| E(T2) SA-CASSCF / eV | 3.163 |
| f(S1) SA-CASSCF | 1e-08 |
| f(S2) SA-CASSCF | 2.125938029 |
| E(S1) SC-NEVPT2 / eV | 2.503 |
| E(S2) SC-NEVPT2 / eV | 4.085 |
| E(T1) SC-NEVPT2 / eV | 2.185 |
| E(T2) SC-NEVPT2 / eV | 3.038 |
| f(S1) SC-NEVPT2 | 9e-09 |
| f(S2) SC-NEVPT2 | 1.149082891 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIYVIT |
| SMILES | CCCCCCC1=C(SC(=C1)C1=CC=CS1)C1=CC=C(S1)C1=CC=C(S1)C1=C(CCCCCC)C=C(S1)C1=CC=CS1 |
| InChI | InChI=1S/C36H38S6/c1-3-5-7-9-13-25-23-33(27-15-11-21-37-27)41-35(25)31-19-17-29(39-31)30-18-20-32(40-30)36-26(14-10-8-6-4-2)24-34(42-36)28-16-12-22-38-28/h11-12,15-24H,3-10,13-14H2,1-2H3 |
| Molecular Formula | C36 H38 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIYVIT&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* |