Published April 29, 2026
| Version v1.0
Dataset
Open
WAFFIU01
Description
Excited state energies, ORCA output file and optimised ground state geometry of WAFFIU01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(16.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:dc54a68273e828fb86df65b0c6fe0e72
|
16.5 MB | Download |
|
md5:21267eefdba9d190ba56e4101f77f1bb
|
1.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.crci.2010.04.010 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.16 |
| E(S2) SA-CASSCF / eV | 6.002 |
| E(T1) SA-CASSCF / eV | 3.523 |
| E(T2) SA-CASSCF / eV | 3.563 |
| f(S1) SA-CASSCF | 0.017875756 |
| f(S2) SA-CASSCF | 0.070324228 |
| E(S1) SC-NEVPT2 / eV | 2.98 |
| E(S2) SC-NEVPT2 / eV | 4.104 |
| E(T1) SC-NEVPT2 / eV | 3.263 |
| E(T2) SC-NEVPT2 / eV | 3.462 |
| f(S1) SC-NEVPT2 | 0.010321476 |
| f(S2) SC-NEVPT2 | 0.048084691 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WAFFIU01 |
| SMILES | CSC1=C(SC)SC(S1)=C1SC=CS1 |
| InChI | InChI=1S/C8H8S6/c1-9-5-6(10-2)14-8(13-5)7-11-3-4-12-7/h3-4H,1-2H3 |
| Molecular Formula | C8 H8 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WAFFIU01&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* |