Published April 29, 2026
| Version v1.0
Dataset
Open
GUPRAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of GUPRAC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(7.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0567740874003773 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.447 |
| E(S2) SA-CASSCF / eV | 8.476 |
| E(T1) SA-CASSCF / eV | 5.179 |
| E(T2) SA-CASSCF / eV | 5.922 |
| f(S1) SA-CASSCF | 0.000490982 |
| f(S2) SA-CASSCF | 0.476787087 |
| E(S1) SC-NEVPT2 / eV | 5.963 |
| E(S2) SC-NEVPT2 / eV | 7.339 |
| E(T1) SC-NEVPT2 / eV | 5.707 |
| E(T2) SC-NEVPT2 / eV | 5.92 |
| f(S1) SC-NEVPT2 | 0.000537446 |
| f(S2) SC-NEVPT2 | 0.412856147 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GUPRAC |
| SMILES | NC(=NH2+ )NCCC(=O)O- |
| InChI | InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) |
| Molecular Formula | C4 H9 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GUPRAC&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* |