Published April 29, 2026
| Version v1.0
Dataset
Open
KARXAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of KARXAE. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c1ra00838b (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.173 |
| E(S2) SA-CASSCF / eV | 4.848 |
| E(T1) SA-CASSCF / eV | 2.374 |
| E(T2) SA-CASSCF / eV | 3.626 |
| f(S1) SA-CASSCF | 1.726094392 |
| f(S2) SA-CASSCF | 0.118742486 |
| E(S1) SC-NEVPT2 / eV | 2.657 |
| E(S2) SC-NEVPT2 / eV | 3.806 |
| E(T1) SC-NEVPT2 / eV | 2.073 |
| E(T2) SC-NEVPT2 / eV | 3.234 |
| f(S1) SC-NEVPT2 | 1.098975725 |
| f(S2) SC-NEVPT2 | 0.093220511 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KARXAE |
| SMILES | CCN(CC)c1ccc(C=CC2=C(C#N)C(OC2(C)C)=C(C#N)C#N)c(OCc2ccccc2)c1 |
| InChI | InChI=1S/C29H28N4O2/c1-5-33(6-2)24-14-12-22(27(16-24)34-20-21-10-8-7-9-11-21)13-15-26-25(19-32)28(23(17-30)18-31)35-29(26,3)4/h7-16H,5-6,20H2,1-4H3 |
| Molecular Formula | C29 H28 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KARXAE&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* |