Published April 29, 2026
| Version v1.0
Dataset
Open
DOKTIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of DOKTIH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:7b7557fe3346da9b4bb53c515422ac58
|
29.1 MB | Download |
|
md5:5615739b2c52b6d1e9b8854e86554d08
|
1.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808041123 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.09 |
| E(S2) SA-CASSCF / eV | 5.891 |
| E(T1) SA-CASSCF / eV | 2.941 |
| E(T2) SA-CASSCF / eV | 3.133 |
| f(S1) SA-CASSCF | 5.47e-05 |
| f(S2) SA-CASSCF | 0.869858334 |
| E(S1) SC-NEVPT2 / eV | 3.216 |
| E(S2) SC-NEVPT2 / eV | 4.176 |
| E(T1) SC-NEVPT2 / eV | 3.098 |
| E(T2) SC-NEVPT2 / eV | 3.361 |
| f(S1) SC-NEVPT2 | 5.69e-05 |
| f(S2) SC-NEVPT2 | 0.616669361 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DOKTIH |
| SMILES | Cc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1 |
| InChI | InChI=1S/C14H12ClN3OS/c1-9-3-2-4-12(16-9)17-14(20)18-13(19)10-5-7-11(15)8-6-10/h2-8H,1H3,(H2,16,17,18,19,20) |
| Molecular Formula | C14 H12 Cl1 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DOKTIH&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* |