Published April 29, 2026
| Version v1.0
Dataset
Open
UDASID
Description
Excited state energies, ORCA output file and optimised ground state geometry of UDASID. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201101358 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.308 |
| E(S2) SA-CASSCF / eV | 5.625 |
| E(T1) SA-CASSCF / eV | 2.015 |
| E(T2) SA-CASSCF / eV | 3.614 |
| f(S1) SA-CASSCF | 0.036723767 |
| f(S2) SA-CASSCF | 0.614035361 |
| E(S1) SC-NEVPT2 / eV | 3.847 |
| E(S2) SC-NEVPT2 / eV | 3.939 |
| E(T1) SC-NEVPT2 / eV | 2.103 |
| E(T2) SC-NEVPT2 / eV | 3.196 |
| f(S1) SC-NEVPT2 | 0.032787726 |
| f(S2) SC-NEVPT2 | 0.430062406 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UDASID |
| SMILES | CC(C)(C)c1cc(c(P=C(C#CSi (C)(C)C)C#CSi (C)(C)C)c(c1)C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C29H47PSi2/c1-27(2,3)22-20-24(28(4,5)6)26(25(21-22)29(7,8)9)30-23(16-18-31(10,11)12)17-19-32(13,14)15/h20-21H,1-15H3 |
| Molecular Formula | C29 H47 P1 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UDASID&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* |