Published April 29, 2026
| Version v1.0
Dataset
Open
SOCHID
Description
Excited state energies, ORCA output file and optimised ground state geometry of SOCHID. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg401513n (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.108 |
| E(S2) SA-CASSCF / eV | 4.651 |
| E(T1) SA-CASSCF / eV | 2.199 |
| E(T2) SA-CASSCF / eV | 3.672 |
| f(S1) SA-CASSCF | 0.100774469 |
| f(S2) SA-CASSCF | 0.370059265 |
| E(S1) SC-NEVPT2 / eV | 3.44 |
| E(S2) SC-NEVPT2 / eV | 3.966 |
| E(T1) SC-NEVPT2 / eV | 2.299 |
| E(T2) SC-NEVPT2 / eV | 2.976 |
| f(S1) SC-NEVPT2 | 0.084388266 |
| f(S2) SC-NEVPT2 | 0.31557662 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SOCHID |
| SMILES | N#CC(C#N)=C(C#N)C1=C2OCCOC2=CS1 |
| InChI | InChI=1S/C11H5N3O2S/c12-3-7(4-13)8(5-14)11-10-9(6-17-11)15-1-2-16-10/h6H,1-2H2 |
| Molecular Formula | C11 H5 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SOCHID&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* |