Published April 29, 2026
| Version v1.0
Dataset
Open
GABOBU10
Description
Excited state energies, ORCA output file and optimised ground state geometry of GABOBU10. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(6.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.46.2854 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.824 |
| E(S2) SA-CASSCF / eV | 10.093 |
| E(T1) SA-CASSCF / eV | 5.483 |
| E(T2) SA-CASSCF / eV | 6.507 |
| f(S1) SA-CASSCF | 0.002083614 |
| f(S2) SA-CASSCF | 0.300304336 |
| E(S1) SC-NEVPT2 / eV | 5.82 |
| E(S2) SC-NEVPT2 / eV | 9.003 |
| E(T1) SC-NEVPT2 / eV | 5.529 |
| E(T2) SC-NEVPT2 / eV | 6.574 |
| f(S1) SC-NEVPT2 | 0.002082325 |
| f(S2) SC-NEVPT2 | 0.267885153 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GABOBU10 |
| SMILES | NH3+ CC(O)CC(=O)O- |
| InChI | InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) |
| Molecular Formula | C4 H9 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GABOBU10&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* |