Published April 29, 2026
| Version v1.0
Dataset
Open
XUXHEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of XUXHEF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ma901001b (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.92 |
| E(S2) SA-CASSCF / eV | 6.602 |
| E(T1) SA-CASSCF / eV | 3.086 |
| E(T2) SA-CASSCF / eV | 3.441 |
| f(S1) SA-CASSCF | 0.001903187 |
| f(S2) SA-CASSCF | 1.38255491 |
| E(S1) SC-NEVPT2 / eV | 3.746 |
| E(S2) SC-NEVPT2 / eV | 5.798 |
| E(T1) SC-NEVPT2 / eV | 3.189 |
| E(T2) SC-NEVPT2 / eV | 3.691 |
| f(S1) SC-NEVPT2 | 0.001864081 |
| f(S2) SC-NEVPT2 | 0.784469719 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XUXHEF |
| SMILES | CC(C)c1cc(C(C)C)c(B(C=Cc2ccccc2)C=Cc2ccccc2)c(c1)C(C)C |
| InChI | InChI=1S/C31H37B/c1-23(2)28-21-29(24(3)4)31(30(22-28)25(5)6)32(19-17-26-13-9-7-10-14-26)20-18-27-15-11-8-12-16-27/h7-25H,1-6H3 |
| Molecular Formula | C31 H37 B1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XUXHEF&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* |