Published April 29, 2026
| Version v1.0
Dataset
Open
VAMJOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of VAMJOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0277-5387(03)00088-3 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.324 |
| E(S2) SA-CASSCF / eV | 6.379 |
| E(T1) SA-CASSCF / eV | 5.98 |
| E(T2) SA-CASSCF / eV | 6.02 |
| f(S1) SA-CASSCF | 0.000483787 |
| f(S2) SA-CASSCF | 0.00078805 |
| E(S1) SC-NEVPT2 / eV | 6.022 |
| E(S2) SC-NEVPT2 / eV | 6.143 |
| E(T1) SC-NEVPT2 / eV | 5.705 |
| E(T2) SC-NEVPT2 / eV | 5.84 |
| f(S1) SC-NEVPT2 | 0.000469964 |
| f(S2) SC-NEVPT2 | 0.000744004 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VAMJOJ |
| SMILES | CC(C)(C)NH+ (CC(O)=O)CC(=O)O- |
| InChI | InChI=1S/C8H15NO4/c1-8(2,3)9(4-6(10)11)5-7(12)13/h4-5H2,1-3H3,(H,10,11)(H,12,13) |
| Molecular Formula | C8 H15 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VAMJOJ&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* |