Published April 29, 2026
| Version v1.0
Dataset
Open
HXNIPA10
Description
Excited state energies, ORCA output file and optimised ground state geometry of HXNIPA10. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3891/acta.chem.scand.33b-0322 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.762 |
| E(S2) SA-CASSCF / eV | 3.907 |
| E(T1) SA-CASSCF / eV | 3.756 |
| E(T2) SA-CASSCF / eV | 3.883 |
| f(S1) SA-CASSCF | 0.005553622 |
| f(S2) SA-CASSCF | 0.037257999 |
| E(S1) SC-NEVPT2 / eV | 5.303 |
| E(S2) SC-NEVPT2 / eV | 5.724 |
| E(T1) SC-NEVPT2 / eV | 5.302 |
| E(T2) SC-NEVPT2 / eV | 5.603 |
| f(S1) SC-NEVPT2 | 0.008449333 |
| f(S2) SC-NEVPT2 | 0.050568058 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HXNIPA10 |
| SMILES | OC1CCNH2+ CC1C(=O)O- |
| InChI | InChI=1S/C6H11NO3/c8-5-1-2-7-3-4(5)6(9)10/h4-5,7-8H,1-3H2,(H,9,10) |
| Molecular Formula | C6 H11 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HXNIPA10&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* |