Published April 29, 2026
| Version v1.0
Dataset
Open
OHPRDC
Description
Excited state energies, ORCA output file and optimised ground state geometry of OHPRDC. 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.35b-0099 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.789 |
| E(S2) SA-CASSCF / eV | 10.096 |
| E(T1) SA-CASSCF / eV | 5.443 |
| E(T2) SA-CASSCF / eV | 6.496 |
| f(S1) SA-CASSCF | 0.002609358 |
| f(S2) SA-CASSCF | 0.251747699 |
| E(S1) SC-NEVPT2 / eV | 5.759 |
| E(S2) SC-NEVPT2 / eV | 8.899 |
| E(T1) SC-NEVPT2 / eV | 5.465 |
| E(T2) SC-NEVPT2 / eV | 6.576 |
| f(S1) SC-NEVPT2 | 0.002595786 |
| f(S2) SC-NEVPT2 | 0.221896081 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OHPRDC |
| SMILES | OC1CNH2+ CCC1C(=O)O- |
| InChI | InChI=1S/C6H11NO3/c8-5-3-7-2-1-4(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=OHPRDC&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* |