Published April 29, 2026
| Version v1.0
Dataset
Open
COTQUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of COTQUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc12383k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.798 |
| E(S2) SA-CASSCF / eV | 4.998 |
| E(T1) SA-CASSCF / eV | 3.551 |
| E(T2) SA-CASSCF / eV | 3.68 |
| f(S1) SA-CASSCF | 6.79e-05 |
| f(S2) SA-CASSCF | 0.682169594 |
| E(S1) SC-NEVPT2 / eV | 3.541 |
| E(S2) SC-NEVPT2 / eV | 3.745 |
| E(T1) SC-NEVPT2 / eV | 3.261 |
| E(T2) SC-NEVPT2 / eV | 3.488 |
| f(S1) SC-NEVPT2 | 6.33e-05 |
| f(S2) SC-NEVPT2 | 0.511160909 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | COTQUZ |
| SMILES | CC1=C(C(=O)N(N1)c1ccccc1)C(=NNC(N)=S)C1=CC=CS1 |
| InChI | InChI=1S/C16H15N5OS2/c1-10-13(14(18-19-16(17)23)12-8-5-9-24-12)15(22)21(20-10)11-6-3-2-4-7-11/h2-9,20H,1H3,(H3,17,19,23) |
| Molecular Formula | C16 H15 N5 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=COTQUZ&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* |