Published April 29, 2026
| Version v1.0
Dataset
Open
WOGDUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of WOGDUT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.saa.2014.02.158 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.034 |
| E(S2) SA-CASSCF / eV | 5.502 |
| E(T1) SA-CASSCF / eV | 2.898 |
| E(T2) SA-CASSCF / eV | 3.024 |
| f(S1) SA-CASSCF | 6.71e-05 |
| f(S2) SA-CASSCF | 0.419479402 |
| E(S1) SC-NEVPT2 / eV | 3.15 |
| E(S2) SC-NEVPT2 / eV | 4.519 |
| E(T1) SC-NEVPT2 / eV | 3.04 |
| E(T2) SC-NEVPT2 / eV | 3.255 |
| f(S1) SC-NEVPT2 | 6.97e-05 |
| f(S2) SC-NEVPT2 | 0.34454431 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WOGDUT |
| SMILES | CN1C(CCC1=Se )c1cccnc1 |
| InChI | InChI=1S/C10H12N2Se/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 |
| Molecular Formula | C10 H12 N2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WOGDUT&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* |