Published April 29, 2026
| Version v1.0
Dataset
Open
PEVRAK
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEVRAK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(13.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-2006-942494 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.49 |
| E(S2) SA-CASSCF / eV | 5.371 |
| E(T1) SA-CASSCF / eV | 2.354 |
| E(T2) SA-CASSCF / eV | 2.613 |
| f(S1) SA-CASSCF | 0.000136829 |
| f(S2) SA-CASSCF | 0.640215114 |
| E(S1) SC-NEVPT2 / eV | 2.731 |
| E(S2) SC-NEVPT2 / eV | 4.209 |
| E(T1) SC-NEVPT2 / eV | 2.611 |
| E(T2) SC-NEVPT2 / eV | 2.941 |
| f(S1) SC-NEVPT2 | 0.000150052 |
| f(S2) SC-NEVPT2 | 0.501735626 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEVRAK |
| SMILES | O=C1CSe C(=Se )N1c1ccccc1 |
| InChI | InChI=1S/C9H7NOSe2/c11-8-6-13-9(12)10(8)7-4-2-1-3-5-7/h1-5H,6H2 |
| Molecular Formula | C9 H7 N1 O1 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEVRAK&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* |