Published April 29, 2026
| Version v1.0
Dataset
Open
CMTFAZ10
Description
Excited state energies, ORCA output file and optimised ground state geometry of CMTFAZ10. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0567740879006440 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.735 |
| E(S2) SA-CASSCF / eV | 4.829 |
| E(T1) SA-CASSCF / eV | 2.444 |
| E(T2) SA-CASSCF / eV | 3.017 |
| f(S1) SA-CASSCF | 0.00166728 |
| f(S2) SA-CASSCF | 0.219991467 |
| E(S1) SC-NEVPT2 / eV | 2.768 |
| E(S2) SC-NEVPT2 / eV | 3.577 |
| E(T1) SC-NEVPT2 / eV | 2.136 |
| E(T2) SC-NEVPT2 / eV | 2.345 |
| f(S1) SC-NEVPT2 | 0.001235955 |
| f(S2) SC-NEVPT2 | 0.162949248 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CMTFAZ10 |
| SMILES | OC(=O)CSC(=NNc1ccccc1)N=Nc1ccccc1 |
| InChI | InChI=1S/C15H14N4O2S/c20-14(21)11-22-15(18-16-12-7-3-1-4-8-12)19-17-13-9-5-2-6-10-13/h1-10,16H,11H2,(H,20,21) |
| Molecular Formula | C15 H14 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CMTFAZ10&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* |