Published April 29, 2026
| Version v1.0
Dataset
Open
CEJTEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEJTEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S010827018400322X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.61 |
| E(S2) SA-CASSCF / eV | 7.127 |
| E(T1) SA-CASSCF / eV | 3.665 |
| E(T2) SA-CASSCF / eV | 4.436 |
| f(S1) SA-CASSCF | 0.016466635 |
| f(S2) SA-CASSCF | 0.376578055 |
| E(S1) SC-NEVPT2 / eV | 4.746 |
| E(S2) SC-NEVPT2 / eV | 5.184 |
| E(T1) SC-NEVPT2 / eV | 4.069 |
| E(T2) SC-NEVPT2 / eV | 4.103 |
| f(S1) SC-NEVPT2 | 0.016951231 |
| f(S2) SC-NEVPT2 | 0.273928849 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEJTEQ |
| SMILES | CN(C)c1ccc(NC(=O)NC(=O)CS)cc1 |
| InChI | InChI=1S/C11H15N3O2S/c1-14(2)9-5-3-8(4-6-9)12-11(16)13-10(15)7-17/h3-6,17H,7H2,1-2H3,(H2,12,13,15,16) |
| Molecular Formula | C11 H15 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJTEQ&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* |