Published April 29, 2026
| Version v1.0
Dataset
Open
BOPFIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOPFIW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(10.8 MB)
| Name | Size | Download all |
|---|---|---|
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md5:c009406f8b579b913010d7d610b8507e
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md5:17ede8667eb12b7228d7fcd8c220543c
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990 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 | 2.611 |
| E(S2) SA-CASSCF / eV | 4.561 |
| E(T1) SA-CASSCF / eV | 2.456 |
| E(T2) SA-CASSCF / eV | 2.584 |
| f(S1) SA-CASSCF | 0.001464495 |
| f(S2) SA-CASSCF | 0.4289229 |
| E(S1) SC-NEVPT2 / eV | 2.631 |
| E(S2) SC-NEVPT2 / eV | 3.695 |
| E(T1) SC-NEVPT2 / eV | 2.511 |
| E(T2) SC-NEVPT2 / eV | 2.712 |
| f(S1) SC-NEVPT2 | 0.001475607 |
| f(S2) SC-NEVPT2 | 0.347470773 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOPFIW |
| SMILES | COc1ccc(cc1)C(N)=Se |
| InChI | InChI=1S/C8H9NOSe/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11) |
| Molecular Formula | C8 H9 N1 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOPFIW&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* |