Published April 29, 2026
| Version v1.0
Dataset
Open
RUDNOT02
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUDNOT02. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja035772k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.868 |
| E(S2) SA-CASSCF / eV | 4.64 |
| E(T1) SA-CASSCF / eV | 3.438 |
| E(T2) SA-CASSCF / eV | 3.999 |
| f(S1) SA-CASSCF | 0.027124621 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 2.604 |
| E(S2) SC-NEVPT2 / eV | 3.607 |
| E(T1) SC-NEVPT2 / eV | 2.435 |
| E(T2) SC-NEVPT2 / eV | 3.627 |
| f(S1) SC-NEVPT2 | 0.018263663 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUDNOT02 |
| SMILES | C1CSC2=C(S1)Se C(Se 2)=C1Se C2=C(SCCS2)Se 1 |
| InChI | InChI=1S/C10H8S4Se4/c1-2-12-6-5(11-1)15-9(16-6)10-17-7-8(18-10)14-4-3-13-7/h1-4H2 |
| Molecular Formula | C10 H8 S4 Se4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUDNOT02&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* |