Published April 29, 2026
| Version v1.0
Dataset
Open
OVIRES
Description
Excited state energies, ORCA output file and optimised ground state geometry of OVIRES. Full dataset available here: BenchmarkSet1500.csv.
Files
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(41.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.6b01495 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.216 |
| E(S2) SA-CASSCF / eV | 5.289 |
| E(T1) SA-CASSCF / eV | 3.734 |
| E(T2) SA-CASSCF / eV | 4.158 |
| f(S1) SA-CASSCF | 0.003325556 |
| f(S2) SA-CASSCF | 0.532422743 |
| E(S1) SC-NEVPT2 / eV | 2.903 |
| E(S2) SC-NEVPT2 / eV | 4.11 |
| E(T1) SC-NEVPT2 / eV | 2.868 |
| E(T2) SC-NEVPT2 / eV | 3.515 |
| f(S1) SC-NEVPT2 | 0.002289364 |
| f(S2) SC-NEVPT2 | 0.413810994 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OVIRES |
| SMILES | C(N+ 1=Cc2ccccc2B- 21Oc1ccccc1O2)c1ccccc1 |
| InChI | InChI=1S/C20H16BNO2/c1-2-8-16(9-3-1)14-22-15-17-10-4-5-11-18(17)21(22)23-19-12-6-7-13-20(19)24-21/h1-13,15H,14H2 |
| Molecular Formula | C20 H16 B1 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OVIRES&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* |