Published April 29, 2026
| Version v1.0
Dataset
Open
OROJAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of OROJAH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(14.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1590/S0100-40422007000500027 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 8.031 |
| E(S2) SA-CASSCF / eV | 8.482 |
| E(T1) SA-CASSCF / eV | 6.514 |
| E(T2) SA-CASSCF / eV | 6.796 |
| f(S1) SA-CASSCF | 0.559152009 |
| f(S2) SA-CASSCF | 0.555392674 |
| E(S1) SC-NEVPT2 / eV | 7.131 |
| E(S2) SC-NEVPT2 / eV | 7.416 |
| E(T1) SC-NEVPT2 / eV | 6.073 |
| E(T2) SC-NEVPT2 / eV | 6.223 |
| f(S1) SC-NEVPT2 | 0.49646474 |
| f(S2) SC-NEVPT2 | 0.485601642 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OROJAH |
| SMILES | CN(C)C(=NH2+ )NCCS(=O)(=O)O- |
| InChI | InChI=1S/C5H13N3O3S/c1-8(2)5(6)7-3-4-12(9,10)11/h3-4H2,1-2H3,(H2,6,7)(H,9,10,11) |
| Molecular Formula | C5 H13 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OROJAH&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* |