Published April 29, 2026
| Version v1.0
Dataset
Open
YAGKUO
Description
Excited state energies, ORCA output file and optimised ground state geometry of YAGKUO. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811040918 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.165 |
| E(S2) SA-CASSCF / eV | 5.401 |
| E(T1) SA-CASSCF / eV | 3.351 |
| E(T2) SA-CASSCF / eV | 3.379 |
| f(S1) SA-CASSCF | 1.558194125 |
| f(S2) SA-CASSCF | 0.312130079 |
| E(S1) SC-NEVPT2 / eV | 3.283 |
| E(S2) SC-NEVPT2 / eV | 3.443 |
| E(T1) SC-NEVPT2 / eV | 2.798 |
| E(T2) SC-NEVPT2 / eV | 2.831 |
| f(S1) SC-NEVPT2 | 0.990284361 |
| f(S2) SC-NEVPT2 | 0.198959216 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YAGKUO |
| SMILES | Oc1ccc2ccccc2c1C=Nc1cccc(c1)N=Cc1c(O)ccc2ccccc12 |
| InChI | InChI=1S/C28H20N2O2/c31-27-14-12-19-6-1-3-10-23(19)25(27)17-29-21-8-5-9-22(16-21)30-18-26-24-11-4-2-7-20(24)13-15-28(26)32/h1-18,31-32H |
| Molecular Formula | C28 H20 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YAGKUO&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* |