Published April 29, 2026
| Version v1.0
Dataset
Open
BISFAM
Description
Excited state energies, ORCA output file and optimised ground state geometry of BISFAM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.4 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 | 5.778 |
| E(S2) SA-CASSCF / eV | 9.913 |
| E(T1) SA-CASSCF / eV | 5.442 |
| E(T2) SA-CASSCF / eV | 6.486 |
| f(S1) SA-CASSCF | 0.002012427 |
| f(S2) SA-CASSCF | 0.223870782 |
| E(S1) SC-NEVPT2 / eV | 5.76 |
| E(S2) SC-NEVPT2 / eV | 8.749 |
| E(T1) SC-NEVPT2 / eV | 5.474 |
| E(T2) SC-NEVPT2 / eV | 6.549 |
| f(S1) SC-NEVPT2 | 0.002006084 |
| f(S2) SC-NEVPT2 | 0.197586197 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BISFAM |
| SMILES | NH3+ C(CCC(=O)O- )C(C)CC |
| InChI | InChI=1S/C8H17NO2/c1-3-6(2)7(9)4-5-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11) |
| Molecular Formula | C8 H17 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BISFAM&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* |