Published April 29, 2026
| Version v1.0
Dataset
Open
RAKVAB
Description
Excited state energies, ORCA output file and optimised ground state geometry of RAKVAB. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc8xk6x (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.62 |
| E(S2) SA-CASSCF / eV | 5.254 |
| E(T1) SA-CASSCF / eV | 2.435 |
| E(T2) SA-CASSCF / eV | 3.856 |
| f(S1) SA-CASSCF | 0.700676716 |
| f(S2) SA-CASSCF | 0.168463561 |
| E(S1) SC-NEVPT2 / eV | 3.034 |
| E(S2) SC-NEVPT2 / eV | 3.884 |
| E(T1) SC-NEVPT2 / eV | 2.353 |
| E(T2) SC-NEVPT2 / eV | 3.587 |
| f(S1) SC-NEVPT2 | 0.460072467 |
| f(S2) SC-NEVPT2 | 0.124531698 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RAKVAB |
| SMILES | Nc1ccccc1C1=C2C=C(O)C(=O)C=C2CCN1 |
| InChI | InChI=1S/C15H14N2O2/c16-12-4-2-1-3-10(12)15-11-8-14(19)13(18)7-9(11)5-6-17-15/h1-4,7-8,17,19H,5-6,16H2 |
| Molecular Formula | C15 H14 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RAKVAB&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* |