Published April 29, 2026
| Version v1.0
Dataset
Open
VOWMEZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of VOWMEZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(40.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.1991.1533 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.708 |
| E(S2) SA-CASSCF / eV | 4.952 |
| E(T1) SA-CASSCF / eV | 3.329 |
| E(T2) SA-CASSCF / eV | 3.351 |
| f(S1) SA-CASSCF | 0.819301151 |
| f(S2) SA-CASSCF | 1.775301893 |
| E(S1) SC-NEVPT2 / eV | 3.424 |
| E(S2) SC-NEVPT2 / eV | 3.58 |
| E(T1) SC-NEVPT2 / eV | 2.737 |
| E(T2) SC-NEVPT2 / eV | 2.998 |
| f(S1) SC-NEVPT2 | 0.59591785 |
| f(S2) SC-NEVPT2 | 1.2832677 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VOWMEZ |
| SMILES | Clc1ccc(cc1)C=Cc1nccnc1C=Cc1ccc(Cl)cc1 |
| InChI | InChI=1S/C20H14Cl2N2/c21-17-7-1-15(2-8-17)5-11-19-20(24-14-13-23-19)12-6-16-3-9-18(22)10-4-16/h1-14H |
| Molecular Formula | C20 H14 Cl2 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VOWMEZ&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* |