Published April 29, 2026
| Version v1.0
Dataset
Open
BISFUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of BISFUG. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 5.78 |
| E(S2) SA-CASSCF / eV | 9.885 |
| E(T1) SA-CASSCF / eV | 5.447 |
| E(T2) SA-CASSCF / eV | 6.482 |
| f(S1) SA-CASSCF | 0.001931573 |
| f(S2) SA-CASSCF | 0.222583968 |
| E(S1) SC-NEVPT2 / eV | 5.769 |
| E(S2) SC-NEVPT2 / eV | 8.716 |
| E(T1) SC-NEVPT2 / eV | 5.486 |
| E(T2) SC-NEVPT2 / eV | 6.551 |
| f(S1) SC-NEVPT2 | 0.001928035 |
| f(S2) SC-NEVPT2 | 0.196241389 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BISFUG |
| SMILES | NH3+ C(C)(C)CCC(=O)O- |
| InChI | InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h3-4,7H2,1-2H3,(H,8,9) |
| Molecular Formula | C6 H13 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BISFUG&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* |