Published April 29, 2026
| Version v1.0
Dataset
Open
GAVVAB
Description
Excited state energies, ORCA output file and optimised ground state geometry of GAVVAB. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536805034525 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.902 |
| E(S2) SA-CASSCF / eV | 6.75 |
| E(T1) SA-CASSCF / eV | 3.455 |
| E(T2) SA-CASSCF / eV | 3.962 |
| f(S1) SA-CASSCF | 1.599408113 |
| f(S2) SA-CASSCF | 0.018059839 |
| E(S1) SC-NEVPT2 / eV | 3.287 |
| E(S2) SC-NEVPT2 / eV | 5.811 |
| E(T1) SC-NEVPT2 / eV | 3.211 |
| E(T2) SC-NEVPT2 / eV | 3.95 |
| f(S1) SC-NEVPT2 | 0.890738287 |
| f(S2) SC-NEVPT2 | 0.015546713 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GAVVAB |
| SMILES | O=N(=O)c1ccc(NN=Cc2ccc(OCc3ccccc3)cc2)cc1 |
| InChI | InChI=1S/C20H17N3O3/c24-23(25)19-10-8-18(9-11-19)22-21-14-16-6-12-20(13-7-16)26-15-17-4-2-1-3-5-17/h1-14,22H,15H2 |
| Molecular Formula | C20 H17 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GAVVAB&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* |