Published April 29, 2026
| Version v1.0
Dataset
Open
KAFDIE02
Description
Excited state energies, ORCA output file and optimised ground state geometry of KAFDIE02. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808043778 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.952 |
| E(S2) SA-CASSCF / eV | 5.498 |
| E(T1) SA-CASSCF / eV | 3.285 |
| E(T2) SA-CASSCF / eV | 3.829 |
| f(S1) SA-CASSCF | 2.23e-05 |
| f(S2) SA-CASSCF | 0.903686476 |
| E(S1) SC-NEVPT2 / eV | 4.156 |
| E(S2) SC-NEVPT2 / eV | 4.162 |
| E(T1) SC-NEVPT2 / eV | 3.142 |
| E(T2) SC-NEVPT2 / eV | 4.084 |
| f(S1) SC-NEVPT2 | 2.35e-05 |
| f(S2) SC-NEVPT2 | 0.684065795 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KAFDIE02 |
| SMILES | CN(C)c1ccc(cc1)C=NNC(N)=S |
| InChI | InChI=1S/C10H14N4S/c1-14(2)9-5-3-8(4-6-9)7-12-13-10(11)15/h3-7H,1-2H3,(H3,11,13,15) |
| Molecular Formula | C10 H14 N4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KAFDIE02&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* |