Published April 29, 2026
| Version v1.0
Dataset
Open
BISFEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of BISFEQ. 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 | 6.036 |
| E(S2) SA-CASSCF / eV | 7.748 |
| E(T1) SA-CASSCF / eV | 5.47 |
| E(T2) SA-CASSCF / eV | 7.316 |
| f(S1) SA-CASSCF | 0.002518832 |
| f(S2) SA-CASSCF | 0.041704904 |
| E(S1) SC-NEVPT2 / eV | 5.626 |
| E(S2) SC-NEVPT2 / eV | 6.96 |
| E(T1) SC-NEVPT2 / eV | 5.32 |
| E(T2) SC-NEVPT2 / eV | 6.736 |
| f(S1) SC-NEVPT2 | 0.002347843 |
| f(S2) SC-NEVPT2 | 0.037465652 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BISFEQ |
| SMILES | NH3+ C(CCC(=O)O- )C(C)OC(C)(C)C |
| InChI | InChI=1S/C10H21NO3/c1-7(14-10(2,3)4)8(11)5-6-9(12)13/h7-8H,5-6,11H2,1-4H3,(H,12,13) |
| Molecular Formula | C10 H21 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BISFEQ&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* |