Published April 29, 2026
| Version v1.0
Dataset
Open
DASBAB
Description
Excited state energies, ORCA output file and optimised ground state geometry of DASBAB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg0497997 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.933 |
| E(S2) SA-CASSCF / eV | 9.208 |
| E(T1) SA-CASSCF / eV | 5.687 |
| E(T2) SA-CASSCF / eV | 6.208 |
| f(S1) SA-CASSCF | 0.000945366 |
| f(S2) SA-CASSCF | 0.304793121 |
| E(S1) SC-NEVPT2 / eV | 5.971 |
| E(S2) SC-NEVPT2 / eV | 8.517 |
| E(T1) SC-NEVPT2 / eV | 5.716 |
| E(T2) SC-NEVPT2 / eV | 6.4 |
| f(S1) SC-NEVPT2 | 0.000951336 |
| f(S2) SC-NEVPT2 | 0.281928676 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DASBAB |
| SMILES | NH3+ C1CCCC1C(=O)O- |
| InChI | InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9) |
| Molecular Formula | C6 H11 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DASBAB&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* |