Published April 29, 2026
| Version v1.0
Dataset
Open
WEPXEX
Description
Excited state energies, ORCA output file and optimised ground state geometry of WEPXEX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:515fca321ca5ca82370d4d36f509f877
|
29.9 MB | Download |
|
md5:7f08703d209bc010818b928d12642497
|
1.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.cgd.7b01560 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.198 |
| E(S2) SA-CASSCF / eV | 5.634 |
| E(T1) SA-CASSCF / eV | 3.513 |
| E(T2) SA-CASSCF / eV | 4.054 |
| f(S1) SA-CASSCF | 0.078981242 |
| f(S2) SA-CASSCF | 0.077144774 |
| E(S1) SC-NEVPT2 / eV | 4.615 |
| E(S2) SC-NEVPT2 / eV | 5.294 |
| E(T1) SC-NEVPT2 / eV | 3.361 |
| E(T2) SC-NEVPT2 / eV | 4.028 |
| f(S1) SC-NEVPT2 | 0.070126951 |
| f(S2) SC-NEVPT2 | 0.072495884 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WEPXEX |
| SMILES | COc1cccc(c1)C=C(C#N)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C16H12N2O3/c1-21-16-4-2-3-12(10-16)9-14(11-17)13-5-7-15(8-6-13)18(19)20/h2-10H,1H3 |
| Molecular Formula | C16 H12 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WEPXEX&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* |