Published April 29, 2026
| Version v1.0
Dataset
Open
JUBTOR
Description
Excited state energies, ORCA output file and optimised ground state geometry of JUBTOR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo502753s (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.89 |
| E(S2) SA-CASSCF / eV | 5.406 |
| E(T1) SA-CASSCF / eV | 3.614 |
| E(T2) SA-CASSCF / eV | 3.967 |
| f(S1) SA-CASSCF | 0.042023894 |
| f(S2) SA-CASSCF | 0.155723479 |
| E(S1) SC-NEVPT2 / eV | 2.536 |
| E(S2) SC-NEVPT2 / eV | 4.139 |
| E(T1) SC-NEVPT2 / eV | 3.574 |
| E(T2) SC-NEVPT2 / eV | 3.665 |
| f(S1) SC-NEVPT2 | 0.021788158 |
| f(S2) SC-NEVPT2 | 0.119239657 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JUBTOR |
| SMILES | CN1c2ccccc2C(=C1C#CSi (C)(C)C)C(=C(B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)Si (C)(C)C |
| InChI | InChI=1S/C37H25BF15NSi2/c1-54-15-11-9-8-10-14(15)17(16(54)12-13-55(2,3)4)37(56(5,6)7)19(18-22(39)28(45)34(51)29(46)23(18)40)38(20-24(41)30(47)35(52)31(48)25(20)42)21-26(43)32(49)36(53)33(50)27(21)44/h8-11H,1-7H3 |
| Molecular Formula | C37 H25 B1 F15 N1 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JUBTOR&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* |