Published April 29, 2026
| Version v1.0
Dataset
Open
BUHQIG
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUHQIG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5OB01644D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.615 |
| E(S2) SA-CASSCF / eV | 5.615 |
| E(T1) SA-CASSCF / eV | 3.265 |
| E(T2) SA-CASSCF / eV | 4.303 |
| f(S1) SA-CASSCF | 0.004872468 |
| f(S2) SA-CASSCF | 0.277944717 |
| E(S1) SC-NEVPT2 / eV | 3.821 |
| E(S2) SC-NEVPT2 / eV | 3.913 |
| E(T1) SC-NEVPT2 / eV | 2.862 |
| E(T2) SC-NEVPT2 / eV | 3.695 |
| f(S1) SC-NEVPT2 | 0.004033976 |
| f(S2) SC-NEVPT2 | 0.193667818 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUHQIG |
| SMILES | CSi (C)(C)c1cc2ccc3cc(cc4ccc(c1)c2c34)Si (C)(C)C |
| InChI | InChI=1S/C22H26Si2/c1-23(2,3)19-11-15-7-9-17-13-20(24(4,5)6)14-18-10-8-16(12-19)21(15)22(17)18/h7-14H,1-6H3 |
| Molecular Formula | C22 H26 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUHQIG&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* |