Published April 29, 2026
| Version v1.0
Dataset
Open
BISFOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of BISFOA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201302732 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.92 |
| E(S2) SA-CASSCF / eV | 5.986 |
| E(T1) SA-CASSCF / eV | 3.877 |
| E(T2) SA-CASSCF / eV | 4.722 |
| f(S1) SA-CASSCF | 0.042766149 |
| f(S2) SA-CASSCF | 0.002227726 |
| E(S1) SC-NEVPT2 / eV | 4.202 |
| E(S2) SC-NEVPT2 / eV | 4.724 |
| E(T1) SC-NEVPT2 / eV | 4.091 |
| E(T2) SC-NEVPT2 / eV | 4.159 |
| f(S1) SC-NEVPT2 | 0.045847475 |
| f(S2) SC-NEVPT2 | 0.001758025 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BISFOA |
| SMILES | NH3+ C(CCC(=O)O- )Cc1ccc(O)cc1 |
| InChI | InChI=1S/C11H15NO3/c12-9(3-6-11(14)15)7-8-1-4-10(13)5-2-8/h1-2,4-5,9,13H,3,6-7,12H2,(H,14,15) |
| Molecular Formula | C11 H15 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BISFOA&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* |