Published April 29, 2026
| Version v1.0
Dataset
Open
BOPFES
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOPFES. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(9.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:0d9a63c68015a5a92e43c761f676c272
|
9.5 MB | Download |
|
md5:4fb8b11320b66594912542a13a81e498
|
941 Bytes | Download |
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 | 2.615 |
| E(S2) SA-CASSCF / eV | 4.652 |
| E(T1) SA-CASSCF / eV | 2.46 |
| E(T2) SA-CASSCF / eV | 2.592 |
| f(S1) SA-CASSCF | 0.00154195 |
| f(S2) SA-CASSCF | 0.418306963 |
| E(S1) SC-NEVPT2 / eV | 2.605 |
| E(S2) SC-NEVPT2 / eV | 3.761 |
| E(T1) SC-NEVPT2 / eV | 2.486 |
| E(T2) SC-NEVPT2 / eV | 2.7 |
| f(S1) SC-NEVPT2 | 0.001536272 |
| f(S2) SC-NEVPT2 | 0.338170832 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOPFES |
| SMILES | Cc1ccc(cc1)C(N)=Se |
| InChI | InChI=1S/C8H9NSe/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10) |
| Molecular Formula | C8 H9 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOPFES&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* |