Published April 29, 2026
| Version v1.0
Dataset
Open
IPTCTZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of IPTCTZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(85.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3891/acta.chem.scand.31a-0423 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.666 |
| E(S2) SA-CASSCF / eV | 3.43 |
| E(T1) SA-CASSCF / eV | 2.538 |
| E(T2) SA-CASSCF / eV | 3.264 |
| f(S1) SA-CASSCF | 4.89e-07 |
| f(S2) SA-CASSCF | 0.000238511 |
| E(S1) SC-NEVPT2 / eV | 2.426 |
| E(S2) SC-NEVPT2 / eV | 3.162 |
| E(T1) SC-NEVPT2 / eV | 2.389 |
| E(T2) SC-NEVPT2 / eV | 3.113 |
| f(S1) SC-NEVPT2 | 4.45e-07 |
| f(S2) SC-NEVPT2 | 0.000219854 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IPTCTZ |
| SMILES | CC(C)N(C(C)C)C(=S)N=C1SSC(=NC(=S)N(C(C)C)C(C)C)N1C(C)C |
| InChI | InChI=1S/C19H35N5S4/c1-11(2)22(12(3)4)16(25)20-18-24(15(9)10)19(28-27-18)21-17(26)23(13(5)6)14(7)8/h11-15H,1-10H3 |
| Molecular Formula | C19 H35 N5 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IPTCTZ&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* |