Published April 29, 2026
| Version v1.0
Dataset
Open
KOGLEZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOGLEZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(234.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:381fb469c9a3be203c9a276023505a09
|
234.1 MB | Download |
|
md5:5c87e6e81b299269621adfb720737f59
|
4.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0034-1378348 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.204 |
| E(S2) SA-CASSCF / eV | 4.103 |
| E(T1) SA-CASSCF / eV | 3.159 |
| E(T2) SA-CASSCF / eV | 4.102 |
| f(S1) SA-CASSCF | 0.055354178 |
| f(S2) SA-CASSCF | 0.000697294 |
| E(S1) SC-NEVPT2 / eV | 3.207 |
| E(S2) SC-NEVPT2 / eV | 3.996 |
| E(T1) SC-NEVPT2 / eV | 3.166 |
| E(T2) SC-NEVPT2 / eV | 3.993 |
| f(S1) SC-NEVPT2 | 0.055401898 |
| f(S2) SC-NEVPT2 | 0.000678988 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOGLEZ |
| SMILES | Fc1c(F)c(F)c(c(F)c1F)C1=C(OP+ (c2ccccc2)(c2ccccc2)c2ccccc2)C- (c2c(F)c(F)c(F)c(F)c2F)C(=C1c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| InChI | InChI=1S/C47H15F20OP/c48-27-23(28(49)36(57)43(64)35(27)56)19-20(24-29(50)37(58)44(65)38(59)30(24)51)22(26-33(54)41(62)46(67)42(63)34(26)55)47(21(19)25-31(52)39(60)45(66)40(61)32(25)53)68-69(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H |
| Molecular Formula | C47 H15 F20 O1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOGLEZ&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* |