Published April 29, 2026
| Version v1.0
Dataset
Open
BOPGUJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOPGUJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.4 MB)
| Name | Size | Download all |
|---|---|---|
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md5:9694ed9b584f6a9221224c7319ed88f8
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md5:b1d3537713131a73498cb29a80cf0807
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794 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 | 2.556 |
| E(S2) SA-CASSCF / eV | 4.601 |
| E(T1) SA-CASSCF / eV | 2.391 |
| E(T2) SA-CASSCF / eV | 2.535 |
| f(S1) SA-CASSCF | 0.001803577 |
| f(S2) SA-CASSCF | 0.437119021 |
| E(S1) SC-NEVPT2 / eV | 2.546 |
| E(S2) SC-NEVPT2 / eV | 3.701 |
| E(T1) SC-NEVPT2 / eV | 2.422 |
| E(T2) SC-NEVPT2 / eV | 2.646 |
| f(S1) SC-NEVPT2 | 0.001796202 |
| f(S2) SC-NEVPT2 | 0.351674912 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOPGUJ |
| SMILES | NC(=Se )c1ccc(Br)cc1 |
| InChI | InChI=1S/C7H6BrNSe/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10) |
| Molecular Formula | C7 H6 Br1 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOPGUJ&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* |