Published April 29, 2026
| Version v1.0
Dataset
Open
RAKCAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of RAKCAH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-2001-15054 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.484 |
| E(S2) SA-CASSCF / eV | 6.542 |
| E(T1) SA-CASSCF / eV | 3.419 |
| E(T2) SA-CASSCF / eV | 4.421 |
| f(S1) SA-CASSCF | 0.004678417 |
| f(S2) SA-CASSCF | 0.056146603 |
| E(S1) SC-NEVPT2 / eV | 4.849 |
| E(S2) SC-NEVPT2 / eV | 5.022 |
| E(T1) SC-NEVPT2 / eV | 3.953 |
| E(T2) SC-NEVPT2 / eV | 4.506 |
| f(S1) SC-NEVPT2 | 0.005058824 |
| f(S2) SC-NEVPT2 | 0.043096978 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RAKCAH |
| SMILES | O=C1N(N2CCCC2)C(=O)c2ccccc12 |
| InChI | InChI=1S/C12H12N2O2/c15-11-9-5-1-2-6-10(9)12(16)14(11)13-7-3-4-8-13/h1-2,5-6H,3-4,7-8H2 |
| Molecular Formula | C12 H12 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RAKCAH&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* |