Published April 29, 2026
| Version v1.0
Dataset
Open
ZOXRIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZOXRIN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(5.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/cc9960000733 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.62 |
| E(S2) SA-CASSCF / eV | 7.103 |
| E(T1) SA-CASSCF / eV | 5.213 |
| E(T2) SA-CASSCF / eV | 5.272 |
| f(S1) SA-CASSCF | 0.000331902 |
| f(S2) SA-CASSCF | 0.00165556 |
| E(S1) SC-NEVPT2 / eV | 5.134 |
| E(S2) SC-NEVPT2 / eV | 6.32 |
| E(T1) SC-NEVPT2 / eV | 4.833 |
| E(T2) SC-NEVPT2 / eV | 4.948 |
| f(S1) SC-NEVPT2 | 0.000303223 |
| f(S2) SC-NEVPT2 | 0.00147296 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZOXRIN |
| SMILES | NH3+ C(C)C#CC(=O)O- |
| InChI | InChI=1S/C5H7NO2/c1-4(6)2-3-5(7)8/h4H,6H2,1H3,(H,7,8) |
| Molecular Formula | C5 H7 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZOXRIN&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* |