Published April 29, 2026
| Version v1.0
Dataset
Open
JOHJIB01
Description
Excited state energies, ORCA output file and optimised ground state geometry of JOHJIB01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(7.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CE00508B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.954 |
| E(S2) SA-CASSCF / eV | 7.853 |
| E(T1) SA-CASSCF / eV | 5.376 |
| E(T2) SA-CASSCF / eV | 5.641 |
| f(S1) SA-CASSCF | 0.002520946 |
| f(S2) SA-CASSCF | 0.024075723 |
| E(S1) SC-NEVPT2 / eV | 5.547 |
| E(S2) SC-NEVPT2 / eV | 7.557 |
| E(T1) SC-NEVPT2 / eV | 5.221 |
| E(T2) SC-NEVPT2 / eV | 5.747 |
| f(S1) SC-NEVPT2 | 0.002348542 |
| f(S2) SC-NEVPT2 | 0.023170065 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JOHJIB01 |
| SMILES | CN(CC(=O)O- )C(N)=NH2+ |
| InChI | InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) |
| Molecular Formula | C4 H9 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JOHJIB01&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* |