Published April 29, 2026
| Version v1.0
Dataset
Open
OFOQOR
Description
Excited state energies, ORCA output file and optimised ground state geometry of OFOQOR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.ica.2013.04.035 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.941 |
| E(S2) SA-CASSCF / eV | 7.337 |
| E(T1) SA-CASSCF / eV | 4.153 |
| E(T2) SA-CASSCF / eV | 4.472 |
| f(S1) SA-CASSCF | 0.108897154 |
| f(S2) SA-CASSCF | 0.021648862 |
| E(S1) SC-NEVPT2 / eV | 5.128 |
| E(S2) SC-NEVPT2 / eV | 5.304 |
| E(T1) SC-NEVPT2 / eV | 4.271 |
| E(T2) SC-NEVPT2 / eV | 4.596 |
| f(S1) SC-NEVPT2 | 0.113000595 |
| f(S2) SC-NEVPT2 | 0.015650829 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OFOQOR |
| SMILES | Oc1nH+ c(ccc1)P(O)(=O)O- |
| InChI | InChI=1S/C5H6NO4P/c7-4-2-1-3-5(6-4)11(8,9)10/h1-3H,(H,6,7)(H2,8,9,10) |
| Molecular Formula | C5 H6 N1 O4 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OFOQOR&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* |