Published April 29, 2026
| Version v1.0
Dataset
Open
CINTUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CINTUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc11nmgs (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.564 |
| E(S2) SA-CASSCF / eV | 6.005 |
| E(T1) SA-CASSCF / eV | 3.061 |
| E(T2) SA-CASSCF / eV | 4.273 |
| f(S1) SA-CASSCF | 0.001438671 |
| f(S2) SA-CASSCF | 0.361051208 |
| E(S1) SC-NEVPT2 / eV | 4.83 |
| E(S2) SC-NEVPT2 / eV | 5.314 |
| E(T1) SC-NEVPT2 / eV | 2.949 |
| E(T2) SC-NEVPT2 / eV | 4.348 |
| f(S1) SC-NEVPT2 | 0.001374148 |
| f(S2) SC-NEVPT2 | 0.290432039 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CINTUQ |
| SMILES | NC(=NN=Cc1cccc(Br)c1)c1ccccn1 |
| InChI | InChI=1S/C13H11BrN4/c14-11-5-3-4-10(8-11)9-17-18-13(15)12-6-1-2-7-16-12/h1-9H,(H2,15,18) |
| Molecular Formula | C13 H11 Br1 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CINTUQ&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* |