Published April 29, 2026
| Version v1.0
Dataset
Open
GEGKOU
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEGKOU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c2cc33269h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.915 |
| E(S2) SA-CASSCF / eV | 6.01 |
| E(T1) SA-CASSCF / eV | 4.146 |
| E(T2) SA-CASSCF / eV | 4.536 |
| f(S1) SA-CASSCF | 0.003392634 |
| f(S2) SA-CASSCF | 0.153318483 |
| E(S1) SC-NEVPT2 / eV | 3.964 |
| E(S2) SC-NEVPT2 / eV | 4.4 |
| E(T1) SC-NEVPT2 / eV | 3.011 |
| E(T2) SC-NEVPT2 / eV | 3.482 |
| f(S1) SC-NEVPT2 | 0.002273672 |
| f(S2) SC-NEVPT2 | 0.112253885 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEGKOU |
| SMILES | C1CC2=C(c3ccccc3)c3ccccc3N2C1c1cccc2ccccc12 |
| InChI | InChI=1S/C27H21N/c1-2-10-20(11-3-1)27-23-14-6-7-16-24(23)28-25(17-18-26(27)28)22-15-8-12-19-9-4-5-13-21(19)22/h1-16,25H,17-18H2 |
| Molecular Formula | C27 H21 N1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEGKOU&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* |