Published April 29, 2026
| Version v1.0
Dataset
Open
PEFKUJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEFKUJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.cdc.2016.11.006 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.049 |
| E(S2) SA-CASSCF / eV | 5.5 |
| E(T1) SA-CASSCF / eV | 3.355 |
| E(T2) SA-CASSCF / eV | 3.899 |
| f(S1) SA-CASSCF | 0.000111928 |
| f(S2) SA-CASSCF | 0.517653036 |
| E(S1) SC-NEVPT2 / eV | 3.933 |
| E(S2) SC-NEVPT2 / eV | 4.278 |
| E(T1) SC-NEVPT2 / eV | 3.255 |
| E(T2) SC-NEVPT2 / eV | 3.862 |
| f(S1) SC-NEVPT2 | 0.00010874 |
| f(S2) SC-NEVPT2 | 0.40260099 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEFKUJ |
| SMILES | COc1ccc(cc1)C1CC(=NN1C(N)=S)C1=CC=CS1 |
| InChI | InChI=1S/C15H15N3OS2/c1-19-11-6-4-10(5-7-11)13-9-12(14-3-2-8-21-14)17-18(13)15(16)20/h2-8,13H,9H2,1H3,(H2,16,20) |
| Molecular Formula | C15 H15 N3 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEFKUJ&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* |