Published April 29, 2026
| Version v1.0
Dataset
Open
BOPGIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOPGIX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(14.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3390/molecules14020884 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.622 |
| E(S2) SA-CASSCF / eV | 4.562 |
| E(T1) SA-CASSCF / eV | 2.465 |
| E(T2) SA-CASSCF / eV | 2.591 |
| f(S1) SA-CASSCF | 0.001381469 |
| f(S2) SA-CASSCF | 0.453045334 |
| E(S1) SC-NEVPT2 / eV | 2.647 |
| E(S2) SC-NEVPT2 / eV | 3.673 |
| E(T1) SC-NEVPT2 / eV | 2.527 |
| E(T2) SC-NEVPT2 / eV | 2.718 |
| f(S1) SC-NEVPT2 | 0.001394784 |
| f(S2) SC-NEVPT2 | 0.364832882 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOPGIX |
| SMILES | COc1ccc(cc1OC)C(N)=Se |
| InChI | InChI=1S/C9H11NO2Se/c1-11-7-4-3-6(9(10)13)5-8(7)12-2/h3-5H,1-2H3,(H2,10,13) |
| Molecular Formula | C9 H11 N1 O2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOPGIX&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* |