Published April 29, 2026
| Version v1.0
Dataset
Open
GUACET03
Description
Excited state energies, ORCA output file and optimised ground state geometry of GUACET03. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2015.03.123 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.197 |
| E(S2) SA-CASSCF / eV | 6.961 |
| E(T1) SA-CASSCF / eV | 5.53 |
| E(T2) SA-CASSCF / eV | 5.66 |
| f(S1) SA-CASSCF | 0.002174264 |
| f(S2) SA-CASSCF | 0.020017957 |
| E(S1) SC-NEVPT2 / eV | 5.808 |
| E(S2) SC-NEVPT2 / eV | 6.607 |
| E(T1) SC-NEVPT2 / eV | 5.525 |
| E(T2) SC-NEVPT2 / eV | 5.638 |
| f(S1) SC-NEVPT2 | 0.002037518 |
| f(S2) SC-NEVPT2 | 0.018998856 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GUACET03 |
| SMILES | NC(=NH2+ )NCC(=O)O- |
| InChI | InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) |
| Molecular Formula | C3 H7 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GUACET03&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* |