Published April 29, 2026
| Version v1.0
Dataset
Open
BEJMIM
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEJMIM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0567740882005792 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.326 |
| E(S2) SA-CASSCF / eV | 3.761 |
| E(T1) SA-CASSCF / eV | 3.247 |
| E(T2) SA-CASSCF / eV | 3.651 |
| f(S1) SA-CASSCF | 0.002291926 |
| f(S2) SA-CASSCF | 0.001010714 |
| E(S1) SC-NEVPT2 / eV | 2.873 |
| E(S2) SC-NEVPT2 / eV | 2.983 |
| E(T1) SC-NEVPT2 / eV | 2.848 |
| E(T2) SC-NEVPT2 / eV | 2.917 |
| f(S1) SC-NEVPT2 | 0.001979899 |
| f(S2) SC-NEVPT2 | 0.000801575 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEJMIM |
| SMILES | O=C1c2ccccc2C(=O)C21N(CCN2c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H18N2O2/c26-21-19-13-7-8-14-20(19)22(27)23(21)24(17-9-3-1-4-10-17)15-16-25(23)18-11-5-2-6-12-18/h1-14H,15-16H2 |
| Molecular Formula | C23 H18 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEJMIM&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* |