Published April 29, 2026
| Version v1.0
Dataset
Open
WECNID
Description
Excited state energies, ORCA output file and optimised ground state geometry of WECNID. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol301495q (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.63 |
| E(S2) SA-CASSCF / eV | 5.916 |
| E(T1) SA-CASSCF / eV | 3.782 |
| E(T2) SA-CASSCF / eV | 4.557 |
| f(S1) SA-CASSCF | 0.736310343 |
| f(S2) SA-CASSCF | 0.22577074 |
| E(S1) SC-NEVPT2 / eV | 3.874 |
| E(S2) SC-NEVPT2 / eV | 4.256 |
| E(T1) SC-NEVPT2 / eV | 3.125 |
| E(T2) SC-NEVPT2 / eV | 4.114 |
| f(S1) SC-NEVPT2 | 0.506618005 |
| f(S2) SC-NEVPT2 | 0.162432317 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WECNID |
| SMILES | CC1CCc2cccc(C)c2C1=C1C2C3CCC(C3)C2c2cc(ccc12)N(=O)=O |
| InChI | InChI=1S/C26H27NO2/c1-14-4-3-5-16-7-6-15(2)23(22(14)16)26-20-11-10-19(27(28)29)13-21(20)24-17-8-9-18(12-17)25(24)26/h3-5,10-11,13,15,17-18,24-25H,6-9,12H2,1-2H3 |
| Molecular Formula | C26 H27 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WECNID&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* |