Published April 29, 2026
| Version v1.0
Dataset
Open
BALNIN02
Description
Excited state energies, ORCA output file and optimised ground state geometry of BALNIN02. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(4.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CE02550D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.809 |
| E(S2) SA-CASSCF / eV | 10.097 |
| E(T1) SA-CASSCF / eV | 5.471 |
| E(T2) SA-CASSCF / eV | 6.51 |
| f(S1) SA-CASSCF | 0.002112118 |
| f(S2) SA-CASSCF | 0.002923038 |
| E(S1) SC-NEVPT2 / eV | 5.798 |
| E(S2) SC-NEVPT2 / eV | 8.578 |
| E(T1) SC-NEVPT2 / eV | 5.514 |
| E(T2) SC-NEVPT2 / eV | 6.628 |
| f(S1) SC-NEVPT2 | 0.002108341 |
| f(S2) SC-NEVPT2 | 0.002483444 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BALNIN02 |
| SMILES | NH3+ CCC(=O)O- |
| InChI | InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) |
| Molecular Formula | C3 H7 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BALNIN02&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* |