Published April 29, 2026
| Version v1.0
Dataset
Open
KEYROY
Description
Excited state energies, ORCA output file and optimised ground state geometry of KEYROY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.7b03227 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.78 |
| E(S2) SA-CASSCF / eV | 4.987 |
| E(T1) SA-CASSCF / eV | 2.825 |
| E(T2) SA-CASSCF / eV | 4.544 |
| f(S1) SA-CASSCF | 0.048718487 |
| f(S2) SA-CASSCF | 0.503361647 |
| E(S1) SC-NEVPT2 / eV | 3.564 |
| E(S2) SC-NEVPT2 / eV | 3.676 |
| E(T1) SC-NEVPT2 / eV | 2.5 |
| E(T2) SC-NEVPT2 / eV | 3.453 |
| f(S1) SC-NEVPT2 | 0.036330591 |
| f(S2) SC-NEVPT2 | 0.371082218 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KEYROY |
| SMILES | CC(C)(C)c1cc2cc(B3OC(C)(C)C(C)(C)O3)c3cc(cc4cc(B5OC(C)(C)C(C)(C)O5)c(c1)c2c34)C(C)(C)C |
| InChI | InChI=1S/C36H48B2O4/c1-31(2,3)23-15-21-17-28(38-41-35(11,12)36(13,14)42-38)26-20-24(32(4,5)6)16-22-18-27(25(19-23)29(21)30(22)26)37-39-33(7,8)34(9,10)40-37/h15-20H,1-14H3 |
| Molecular Formula | C36 H48 B2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KEYROY&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* |