Published April 29, 2026
| Version v1.0
Dataset
Open
ZERVUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZERVUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7PP00392G (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.899 |
| E(S2) SA-CASSCF / eV | 5.004 |
| E(T1) SA-CASSCF / eV | 2.88 |
| E(T2) SA-CASSCF / eV | 4.202 |
| f(S1) SA-CASSCF | 0.26200666 |
| f(S2) SA-CASSCF | 0.070157119 |
| E(S1) SC-NEVPT2 / eV | 3.492 |
| E(S2) SC-NEVPT2 / eV | 4.203 |
| E(T1) SC-NEVPT2 / eV | 2.605 |
| E(T2) SC-NEVPT2 / eV | 3.84 |
| f(S1) SC-NEVPT2 | 0.186736728 |
| f(S2) SC-NEVPT2 | 0.058932364 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZERVUQ |
| SMILES | O=C1c2ccccc2c2ccc(N3CCN(CC3)c3ccccc3)c3cccc1c23 |
| InChI | InChI=1S/C27H22N2O/c30-27-22-10-5-4-9-20(22)21-13-14-25(23-11-6-12-24(27)26(21)23)29-17-15-28(16-18-29)19-7-2-1-3-8-19/h1-14H,15-18H2 |
| Molecular Formula | C27 H22 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZERVUQ&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* |