Published April 29, 2026
| Version v1.0
Dataset
Open
GISKEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of GISKEA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(11.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536814001573 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.271 |
| E(S2) SA-CASSCF / eV | 7.026 |
| E(T1) SA-CASSCF / eV | 4.76 |
| E(T2) SA-CASSCF / eV | 5.649 |
| f(S1) SA-CASSCF | 0.010999972 |
| f(S2) SA-CASSCF | 0.020475219 |
| E(S1) SC-NEVPT2 / eV | 6.096 |
| E(S2) SC-NEVPT2 / eV | 7.021 |
| E(T1) SC-NEVPT2 / eV | 5.249 |
| E(T2) SC-NEVPT2 / eV | 5.786 |
| f(S1) SC-NEVPT2 | 0.010692428 |
| f(S2) SC-NEVPT2 | 0.020460792 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GISKEA |
| SMILES | CNH+ (C)CCN1N=NN=C1S- |
| InChI | InChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11) |
| Molecular Formula | C5 H11 N5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GISKEA&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* |