Published April 29, 2026
| Version v1.0
Dataset
Open
VOVHAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of VOVHAR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2015.01.051 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.289 |
| E(S2) SA-CASSCF / eV | 5.932 |
| E(T1) SA-CASSCF / eV | 3.518 |
| E(T2) SA-CASSCF / eV | 4.527 |
| f(S1) SA-CASSCF | 0.242036875 |
| f(S2) SA-CASSCF | 1.121110478 |
| E(S1) SC-NEVPT2 / eV | 4.32 |
| E(S2) SC-NEVPT2 / eV | 4.522 |
| E(T1) SC-NEVPT2 / eV | 3.164 |
| E(T2) SC-NEVPT2 / eV | 4.054 |
| f(S1) SC-NEVPT2 | 0.206922879 |
| f(S2) SC-NEVPT2 | 0.816513689 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VOVHAR |
| SMILES | N=C1Oc2ccccc2C=C1c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C15H10N2O3/c16-15-13(9-11-3-1-2-4-14(11)20-15)10-5-7-12(8-6-10)17(18)19/h1-9,16H |
| Molecular Formula | C15 H10 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VOVHAR&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* |