Published April 29, 2026
| Version v1.0
Dataset
Open
JOKFUM
Description
Excited state energies, ORCA output file and optimised ground state geometry of JOKFUM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(119.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CC02103G (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.871 |
| E(S2) SA-CASSCF / eV | 7.577 |
| E(T1) SA-CASSCF / eV | 4.521 |
| E(T2) SA-CASSCF / eV | 4.532 |
| f(S1) SA-CASSCF | 0.005920775 |
| f(S2) SA-CASSCF | 0.120627792 |
| E(S1) SC-NEVPT2 / eV | 4.441 |
| E(S2) SC-NEVPT2 / eV | 5.535 |
| E(T1) SC-NEVPT2 / eV | 4.019 |
| E(T2) SC-NEVPT2 / eV | 4.35 |
| f(S1) SC-NEVPT2 | 0.003826992 |
| f(S2) SC-NEVPT2 | 0.088123983 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JOKFUM |
| SMILES | Cc1ccc(cc1)P+ (COB- 1(OC=O)C2CCCC1CCC2)(c1ccc(C)cc1)c1ccc(C)cc1 |
| InChI | InChI=1S/C31H38BO3P/c1-24-10-16-29(17-11-24)36(30-18-12-25(2)13-19-30,31-20-14-26(3)15-21-31)23-35-32(34-22-33)27-6-4-7-28(32)9-5-8-27/h10-22,27-28H,4-9,23H2,1-3H3 |
| Molecular Formula | C31 H38 B1 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JOKFUM&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* |