Published April 29, 2026
| Version v1.0
Dataset
Open
FEFZAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEFZAT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S010827011204810X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.039 |
| E(S2) SA-CASSCF / eV | 6.245 |
| E(T1) SA-CASSCF / eV | 5.478 |
| E(T2) SA-CASSCF / eV | 5.926 |
| f(S1) SA-CASSCF | 0.001508179 |
| f(S2) SA-CASSCF | 0.000587782 |
| E(S1) SC-NEVPT2 / eV | 5.75 |
| E(S2) SC-NEVPT2 / eV | 6.004 |
| E(T1) SC-NEVPT2 / eV | 5.433 |
| E(T2) SC-NEVPT2 / eV | 5.728 |
| f(S1) SC-NEVPT2 | 0.001436098 |
| f(S2) SC-NEVPT2 | 0.00056509 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEFZAT |
| SMILES | CC(C)CC1NH2+ C(C)(C)N(CC(=O)O- )C1=O |
| InChI | InChI=1S/C11H20N2O3/c1-7(2)5-8-10(16)13(6-9(14)15)11(3,4)12-8/h7-8,12H,5-6H2,1-4H3,(H,14,15) |
| Molecular Formula | C11 H20 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEFZAT&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* |