Published April 29, 2026
| Version v1.0
Dataset
Open
BOJWIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOJWIH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0028-1083150 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.966 |
| E(S2) SA-CASSCF / eV | 7.875 |
| E(T1) SA-CASSCF / eV | 5.048 |
| E(T2) SA-CASSCF / eV | 5.369 |
| f(S1) SA-CASSCF | 0.108368085 |
| f(S2) SA-CASSCF | 0.02132776 |
| E(S1) SC-NEVPT2 / eV | 6.62 |
| E(S2) SC-NEVPT2 / eV | 7.135 |
| E(T1) SC-NEVPT2 / eV | 5.216 |
| E(T2) SC-NEVPT2 / eV | 5.354 |
| f(S1) SC-NEVPT2 | 0.102991726 |
| f(S2) SC-NEVPT2 | 0.01932502 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOJWIH |
| SMILES | CN1C=CN+ 2=C1C(O)(C(C2)C(=O)O- )C(F)(F)F |
| InChI | InChI=1S/C9H9F3N2O3/c1-13-2-3-14-4-5(6(15)16)8(17,7(13)14)9(10,11)12/h2-3,5,17H,4H2,1H3 |
| Molecular Formula | C9 H9 F3 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOJWIH&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* |