Published April 29, 2026
| Version v1.0
Dataset
Open
COQBIV
Description
Excited state energies, ORCA output file and optimised ground state geometry of COQBIV. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CP02629B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.318 |
| E(S2) SA-CASSCF / eV | 3.485 |
| E(T1) SA-CASSCF / eV | 1.388 |
| E(T2) SA-CASSCF / eV | 2.805 |
| f(S1) SA-CASSCF | 0.85206304 |
| f(S2) SA-CASSCF | 0.367420628 |
| E(S1) SC-NEVPT2 / eV | 2.575 |
| E(S2) SC-NEVPT2 / eV | 2.833 |
| E(T1) SC-NEVPT2 / eV | 1.435 |
| E(T2) SC-NEVPT2 / eV | 2.584 |
| f(S1) SC-NEVPT2 | 0.661119735 |
| f(S2) SC-NEVPT2 | 0.298693228 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | COQBIV |
| SMILES | COc1ccccc1C1=CC(=C(N1)N=C1N=C(C=C1c1ccccc1)c1ccccc1OC)c1ccccc1 |
| InChI | InChI=1S/C34H27N3O2/c1-38-31-19-11-9-17-25(31)29-21-27(23-13-5-3-6-14-23)33(35-29)37-34-28(24-15-7-4-8-16-24)22-30(36-34)26-18-10-12-20-32(26)39-2/h3-22,35H,1-2H3 |
| Molecular Formula | C34 H27 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=COQBIV&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* |