Published April 29, 2026
| Version v1.0
Dataset
Open
BOPFUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOPFUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(10.7 MB)
| Name | Size | Download all |
|---|---|---|
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md5:1159a997d7ddcd6cafc77c13eccffa87
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10.7 MB | Download |
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md5:636d4437428c55fc7101744d6d129207
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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 | 2.552 |
| E(S2) SA-CASSCF / eV | 4.167 |
| E(T1) SA-CASSCF / eV | 2.429 |
| E(T2) SA-CASSCF / eV | 2.457 |
| f(S1) SA-CASSCF | 1.3e-05 |
| f(S2) SA-CASSCF | 0.352695422 |
| E(S1) SC-NEVPT2 / eV | 2.562 |
| E(S2) SC-NEVPT2 / eV | 3.369 |
| E(T1) SC-NEVPT2 / eV | 2.495 |
| E(T2) SC-NEVPT2 / eV | 2.541 |
| f(S1) SC-NEVPT2 | 1.3e-05 |
| f(S2) SC-NEVPT2 | 0.28513096 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOPFUI |
| SMILES | COc1ccccc1C(N)=Se |
| InChI | InChI=1S/C8H9NOSe/c1-10-7-5-3-2-4-6(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=BOPFUI&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* |