Published April 29, 2026
| Version v1.0
Dataset
Open
SOPDIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of SOPDIK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/BF02576406 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.064 |
| E(S2) SA-CASSCF / eV | 4.82 |
| E(T1) SA-CASSCF / eV | 2.922 |
| E(T2) SA-CASSCF / eV | 2.976 |
| f(S1) SA-CASSCF | 2.64e-05 |
| f(S2) SA-CASSCF | 0.216132318 |
| E(S1) SC-NEVPT2 / eV | 2.857 |
| E(S2) SC-NEVPT2 / eV | 4.147 |
| E(T1) SC-NEVPT2 / eV | 2.742 |
| E(T2) SC-NEVPT2 / eV | 2.949 |
| f(S1) SC-NEVPT2 | 2.46e-05 |
| f(S2) SC-NEVPT2 | 0.185936029 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SOPDIK |
| SMILES | OC12CCCCC1=C(C#N)C(=S)N2 |
| InChI | InChI=1S/C9H10N2OS/c10-5-6-7-3-1-2-4-9(7,12)11-8(6)13/h12H,1-4H2,(H,11,13) |
| Molecular Formula | C9 H10 N2 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SOPDIK&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* |