Published April 29, 2026
| Version v1.0
Dataset
Open
BEJCAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEJCAW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(35.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201205285 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.187 |
| E(S2) SA-CASSCF / eV | 5.399 |
| E(T1) SA-CASSCF / eV | 2.159 |
| E(T2) SA-CASSCF / eV | 3.116 |
| f(S1) SA-CASSCF | 0.001093608 |
| f(S2) SA-CASSCF | 0.517034904 |
| E(S1) SC-NEVPT2 / eV | 3.827 |
| E(S2) SC-NEVPT2 / eV | 4.264 |
| E(T1) SC-NEVPT2 / eV | 2.622 |
| E(T2) SC-NEVPT2 / eV | 3.744 |
| f(S1) SC-NEVPT2 | 0.001313336 |
| f(S2) SC-NEVPT2 | 0.408397243 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEJCAW |
| SMILES | O- N+ 1=C(C(CCC=C1)=Cc1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C19H17NO/c21-20-14-8-7-13-18(15-16-9-3-1-4-10-16)19(20)17-11-5-2-6-12-17/h1-6,8-12,14-15H,7,13H2 |
| Molecular Formula | C19 H17 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEJCAW&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* |