Published April 29, 2026
| Version v1.0
Dataset
Open
BOPGAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOPGAP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(9.0 MB)
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md5:e9077187e1c6fde7dbe3eb49703ee49e
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843 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 | 2.545 |
| E(S2) SA-CASSCF / eV | 4.665 |
| E(T1) SA-CASSCF / eV | 2.381 |
| E(T2) SA-CASSCF / eV | 2.529 |
| f(S1) SA-CASSCF | 0.001877077 |
| f(S2) SA-CASSCF | 0.386026916 |
| E(S1) SC-NEVPT2 / eV | 2.476 |
| E(S2) SC-NEVPT2 / eV | 3.661 |
| E(T1) SC-NEVPT2 / eV | 2.349 |
| E(T2) SC-NEVPT2 / eV | 2.598 |
| f(S1) SC-NEVPT2 | 0.001826785 |
| f(S2) SC-NEVPT2 | 0.302909302 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOPGAP |
| SMILES | NC(=Se )c1ccc(cc1)C#N |
| InChI | InChI=1S/C8H6N2Se/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H2,10,11) |
| Molecular Formula | C8 H6 N2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOPGAP&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* |