Published April 29, 2026
| Version v1.0
Dataset
Open
NEQVOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEQVOV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806038335 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.882 |
| E(S2) SA-CASSCF / eV | 6.987 |
| E(T1) SA-CASSCF / eV | 3.78 |
| E(T2) SA-CASSCF / eV | 4.721 |
| f(S1) SA-CASSCF | 0.021604366 |
| f(S2) SA-CASSCF | 0.190571155 |
| E(S1) SC-NEVPT2 / eV | 5.169 |
| E(S2) SC-NEVPT2 / eV | 5.547 |
| E(T1) SC-NEVPT2 / eV | 4.231 |
| E(T2) SC-NEVPT2 / eV | 4.632 |
| f(S1) SC-NEVPT2 | 0.022876123 |
| f(S2) SC-NEVPT2 | 0.151290763 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEQVOV |
| SMILES | OC(=O)CN1C=N+ (CC(=O)O- )c2ccccc12 |
| InChI | InChI=1S/C11H10N2O4/c14-10(15)5-12-7-13(6-11(16)17)9-4-2-1-3-8(9)12/h1-4,7H,5-6H2,(H-,14,15,16,17) |
| Molecular Formula | C11 H10 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEQVOV&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* |