Published April 29, 2026
| Version v1.0
Dataset
Open
JEFKUB
Description
Excited state energies, ORCA output file and optimised ground state geometry of JEFKUB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(88.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja055863c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 1.944 |
| E(S2) SA-CASSCF / eV | 2.454 |
| E(T1) SA-CASSCF / eV | 1.75 |
| E(T2) SA-CASSCF / eV | 2.371 |
| f(S1) SA-CASSCF | 0.043167911 |
| f(S2) SA-CASSCF | 0.2086813 |
| E(S1) SC-NEVPT2 / eV | 3.097 |
| E(S2) SC-NEVPT2 / eV | 3.334 |
| E(T1) SC-NEVPT2 / eV | 2.959 |
| E(T2) SC-NEVPT2 / eV | 3.301 |
| f(S1) SC-NEVPT2 | 0.068786273 |
| f(S2) SC-NEVPT2 | 0.283445402 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JEFKUB |
| SMILES | CC(C)N(C(C)C)C1=P(c2ccccc2)(c2ccccc2)c2ccccc2C1(C)C |
| InChI | InChI=1S/C28H34NP/c1-21(2)29(22(3)4)27-28(5,6)25-19-13-14-20-26(25)30(27,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-22H,1-6H3 |
| Molecular Formula | C28 H34 N1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JEFKUB&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* |