Published April 29, 2026
| Version v1.0
Dataset
Open
MTCMTZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of MTCMTZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(28.9 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 | 2.531 |
| E(S2) SA-CASSCF / eV | 3.246 |
| E(T1) SA-CASSCF / eV | 2.415 |
| E(T2) SA-CASSCF / eV | 3.111 |
| f(S1) SA-CASSCF | 1.46e-07 |
| f(S2) SA-CASSCF | 0.000293024 |
| E(S1) SC-NEVPT2 / eV | 2.766 |
| E(S2) SC-NEVPT2 / eV | 3.461 |
| E(T1) SC-NEVPT2 / eV | 2.695 |
| E(T2) SC-NEVPT2 / eV | 3.387 |
| f(S1) SC-NEVPT2 | 1.59e-07 |
| f(S2) SC-NEVPT2 | 0.000312449 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MTCMTZ |
| SMILES | CN(C)C(=S)N=C1SSC(=NC(=S)N(C)C)N1C |
| InChI | InChI=1S/C9H15N5S4/c1-12(2)6(15)10-8-14(5)9(18-17-8)11-7(16)13(3)4/h1-5H3 |
| Molecular Formula | C9 H15 N5 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MTCMTZ&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* |