Published April 29, 2026
| Version v1.0
Dataset
Open
BEJMIO
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEJMIO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om201235c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.571 |
| E(S2) SA-CASSCF / eV | 5.355 |
| E(T1) SA-CASSCF / eV | 2.45 |
| E(T2) SA-CASSCF / eV | 2.748 |
| f(S1) SA-CASSCF | 3.68e-07 |
| f(S2) SA-CASSCF | 0.792856153 |
| E(S1) SC-NEVPT2 / eV | 2.581 |
| E(S2) SC-NEVPT2 / eV | 3.83 |
| E(T1) SC-NEVPT2 / eV | 2.482 |
| E(T2) SC-NEVPT2 / eV | 2.825 |
| f(S1) SC-NEVPT2 | 3.69e-07 |
| f(S2) SC-NEVPT2 | 0.567047321 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEJMIO |
| SMILES | Cc1cc(C)c(N2C(=O)C(=O)N(C2=Se )c2c(C)cc(C)cc2C)c(C)c1 |
| InChI | InChI=1S/C21H22N2O2Se/c1-11-7-13(3)17(14(4)8-11)22-19(24)20(25)23(21(22)26)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3 |
| Molecular Formula | C21 H22 N2 O2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEJMIO&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* |