Published April 29, 2026
| Version v1.0
Dataset
Open
PITCTZ10
Description
Excited state energies, ORCA output file and optimised ground state geometry of PITCTZ10. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(43.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00799a039 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.193 |
| E(S2) SA-CASSCF / eV | 3.609 |
| E(T1) SA-CASSCF / eV | 3.091 |
| E(T2) SA-CASSCF / eV | 3.492 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 7.64e-05 |
| E(S1) SC-NEVPT2 / eV | 2.816 |
| E(S2) SC-NEVPT2 / eV | 3.42 |
| E(T1) SC-NEVPT2 / eV | 2.739 |
| E(T2) SC-NEVPT2 / eV | 3.327 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 7.24e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PITCTZ10 |
| SMILES | CN(C)C(=S)N=C1SSC(=NC(=S)N(C)C)N1c1ccccc1 |
| InChI | InChI=1S/C14H17N5S4/c1-17(2)11(20)15-13-19(10-8-6-5-7-9-10)14(23-22-13)16-12(21)18(3)4/h5-9H,1-4H3 |
| Molecular Formula | C14 H17 N5 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PITCTZ10&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* |