Published April 29, 2026
| Version v1.0
Dataset
Open
OGENAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of OGENAP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1521-3749(200208)628:8<1770::AID-ZAAC1770>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.958 |
| E(S2) SA-CASSCF / eV | 4.018 |
| E(T1) SA-CASSCF / eV | 3.919 |
| E(T2) SA-CASSCF / eV | 3.994 |
| f(S1) SA-CASSCF | 0.000951424 |
| f(S2) SA-CASSCF | 0.000791862 |
| E(S1) SC-NEVPT2 / eV | 4.593 |
| E(S2) SC-NEVPT2 / eV | 4.689 |
| E(T1) SC-NEVPT2 / eV | 4.478 |
| E(T2) SC-NEVPT2 / eV | 4.563 |
| f(S1) SC-NEVPT2 | 0.001104076 |
| f(S2) SC-NEVPT2 | 0.000924054 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OGENAP |
| SMILES | CAs (C)c1c(F)c(F)nc(c1F)P(C)(C)=S |
| InChI | InChI=1S/C9H12AsF3NPS/c1-10(2)5-6(11)8(13)14-9(7(5)12)15(3,4)16/h1-4H3 |
| Molecular Formula | C9 H12 As1 F3 N1 P1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OGENAP&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* |