Published April 29, 2026
| Version v1.0
Dataset
Open
KARWUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of KARWUX. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 3.487 |
| E(S2) SA-CASSCF / eV | 4.417 |
| E(T1) SA-CASSCF / eV | 2.141 |
| E(T2) SA-CASSCF / eV | 3.784 |
| f(S1) SA-CASSCF | 1.477079076 |
| f(S2) SA-CASSCF | 0.011030089 |
| E(S1) SC-NEVPT2 / eV | 2.485 |
| E(S2) SC-NEVPT2 / eV | 3.865 |
| E(T1) SC-NEVPT2 / eV | 1.95 |
| E(T2) SC-NEVPT2 / eV | 3.426 |
| f(S1) SC-NEVPT2 | 1.052845449 |
| f(S2) SC-NEVPT2 | 0.009652884 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KARWUX |
| SMILES | CC1(C)CCN2CCC(C)(C)c3c(OCc4ccccc4)c(C=CC4=C(C#N)C(OC4(C)C)=C(C#N)C#N)cc1c23 |
| InChI | InChI=1S/C35H36N4O2/c1-33(2)14-16-39-17-15-34(3,4)29-30(39)28(33)18-24(32(29)40-22-23-10-8-7-9-11-23)12-13-27-26(21-38)31(25(19-36)20-37)41-35(27,5)6/h7-13,18H,14-17,22H2,1-6H3 |
| Molecular Formula | C35 H36 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KARWUX&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* |