Published April 29, 2026
| Version v1.0
Dataset
Open
TIPQUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of TIPQUG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(52.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo400116j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.459 |
| E(S2) SA-CASSCF / eV | 5.103 |
| E(T1) SA-CASSCF / eV | 2.524 |
| E(T2) SA-CASSCF / eV | 3.627 |
| f(S1) SA-CASSCF | 0.002414632 |
| f(S2) SA-CASSCF | 0.226242979 |
| E(S1) SC-NEVPT2 / eV | 4.646 |
| E(S2) SC-NEVPT2 / eV | 4.652 |
| E(T1) SC-NEVPT2 / eV | 2.446 |
| E(T2) SC-NEVPT2 / eV | 3.862 |
| f(S1) SC-NEVPT2 | 0.00251621 |
| f(S2) SC-NEVPT2 | 0.206248827 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TIPQUG |
| SMILES | CC1(C)CC(=CC(C1)=C(C#N)C#N)C=Cc1ccc(cc1)N1C=CC=N1 |
| InChI | InChI=1S/C22H20N4/c1-22(2)13-18(12-19(14-22)20(15-23)16-24)5-4-17-6-8-21(9-7-17)26-11-3-10-25-26/h3-12H,13-14H2,1-2H3 |
| Molecular Formula | C22 H20 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TIPQUG&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* |