Published April 29, 2026
| Version v1.0
Dataset
Open
WELZAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of WELZAO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(43.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo00076a043 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.103 |
| E(S2) SA-CASSCF / eV | 5.358 |
| E(T1) SA-CASSCF / eV | 2.403 |
| E(T2) SA-CASSCF / eV | 3.983 |
| f(S1) SA-CASSCF | 0.00045902 |
| f(S2) SA-CASSCF | 2.144104099 |
| E(S1) SC-NEVPT2 / eV | 3.31 |
| E(S2) SC-NEVPT2 / eV | 4.653 |
| E(T1) SC-NEVPT2 / eV | 2.275 |
| E(T2) SC-NEVPT2 / eV | 3.816 |
| f(S1) SC-NEVPT2 | 0.000418563 |
| f(S2) SC-NEVPT2 | 1.324536807 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WELZAO |
| SMILES | Cc1ccc(cc1)C(N)=CC=CC=C(N)c1ccc(C)cc1 |
| InChI | InChI=1S/C20H22N2/c1-15-7-11-17(12-8-15)19(21)5-3-4-6-20(22)18-13-9-16(2)10-14-18/h3-14H,21-22H2,1-2H3 |
| Molecular Formula | C20 H22 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WELZAO&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* |