Published April 29, 2026
| Version v1.0
Dataset
Open
QAKTOL
Description
Excited state energies, ORCA output file and optimised ground state geometry of QAKTOL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4020(00)00823-1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.739 |
| E(S2) SA-CASSCF / eV | 4.49 |
| E(T1) SA-CASSCF / eV | 2.146 |
| E(T2) SA-CASSCF / eV | 3.721 |
| f(S1) SA-CASSCF | 0.013704268 |
| f(S2) SA-CASSCF | 1.173483037 |
| E(S1) SC-NEVPT2 / eV | 2.565 |
| E(S2) SC-NEVPT2 / eV | 2.821 |
| E(T1) SC-NEVPT2 / eV | 2.116 |
| E(T2) SC-NEVPT2 / eV | 2.821 |
| f(S1) SC-NEVPT2 | 0.010339596 |
| f(S2) SC-NEVPT2 | 0.670544164 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QAKTOL |
| SMILES | CC(C)(C)C1C2=CC=C(N2)C(C2=CC=C(N2)C(=C2C=CC(=N2)C(C2=CC=C1N2)C(C)(C)C)c1ccccc1)C(C)(C)C |
| InChI | InChI=1S/C38H46N4/c1-36(2,3)33-26-17-15-24(39-26)32(23-13-11-10-12-14-23)25-16-18-27(40-25)34(37(4,5)6)29-20-22-31(42-29)35(38(7,8)9)30-21-19-28(33)41-30/h10-22,33-35,39,41-42H,1-9H3 |
| Molecular Formula | C38 H46 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QAKTOL&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* |