Published April 29, 2026
| Version v1.0
Dataset
Open
BOFZOL
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOFZOL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270183003650 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.332 |
| E(S2) SA-CASSCF / eV | 9.985 |
| E(T1) SA-CASSCF / eV | 5.529 |
| E(T2) SA-CASSCF / eV | 5.989 |
| f(S1) SA-CASSCF | 0.000787869 |
| f(S2) SA-CASSCF | 0.408959387 |
| E(S1) SC-NEVPT2 / eV | 6.108 |
| E(S2) SC-NEVPT2 / eV | 8.285 |
| E(T1) SC-NEVPT2 / eV | 5.378 |
| E(T2) SC-NEVPT2 / eV | 5.805 |
| f(S1) SC-NEVPT2 | 0.000759921 |
| f(S2) SC-NEVPT2 | 0.339319165 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOFZOL |
| SMILES | NH3+ C(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)O- |
| InChI | InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18) |
| Molecular Formula | C11 H20 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOFZOL&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* |