Published April 29, 2026
| Version v1.0
Dataset
Open
TEGVAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of TEGVAF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(54.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccdc.csd.cc1lc0zy (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.053 |
| E(S2) SA-CASSCF / eV | 5.572 |
| E(T1) SA-CASSCF / eV | 3.974 |
| E(T2) SA-CASSCF / eV | 4.506 |
| f(S1) SA-CASSCF | 0.035699213 |
| f(S2) SA-CASSCF | 0.003697939 |
| E(S1) SC-NEVPT2 / eV | 2.945 |
| E(S2) SC-NEVPT2 / eV | 4.105 |
| E(T1) SC-NEVPT2 / eV | 2.938 |
| E(T2) SC-NEVPT2 / eV | 4.157 |
| f(S1) SC-NEVPT2 | 0.025935255 |
| f(S2) SC-NEVPT2 | 0.002724143 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TEGVAF |
| SMILES | O=C1c2ccccc2Oc2cc(ccc12)N1c2ccccc2Oc2ccccc12 |
| InChI | InChI=1S/C25H15NO3/c27-25-17-7-1-4-10-21(17)28-24-15-16(13-14-18(24)25)26-19-8-2-5-11-22(19)29-23-12-6-3-9-20(23)26/h1-15H |
| Molecular Formula | C25 H15 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TEGVAF&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* |