Published April 29, 2026
| Version v1.0
Dataset
Open
RAXTIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of RAXTIU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja052584g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.59 |
| E(S2) SA-CASSCF / eV | 7.927 |
| E(T1) SA-CASSCF / eV | 3.84 |
| E(T2) SA-CASSCF / eV | 4.103 |
| f(S1) SA-CASSCF | 0.002132895 |
| f(S2) SA-CASSCF | 0.00029168 |
| E(S1) SC-NEVPT2 / eV | 2.962 |
| E(S2) SC-NEVPT2 / eV | 7.679 |
| E(T1) SC-NEVPT2 / eV | 3.325 |
| E(T2) SC-NEVPT2 / eV | 3.566 |
| f(S1) SC-NEVPT2 | 0.00137649 |
| f(S2) SC-NEVPT2 | 0.000282584 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RAXTIU |
| SMILES | CC(C)(C)N1C=CN(C(C)(C)C)Si 1(Br)Si 1(N(C=CN1C(C)(C)C)C(C)(C)C)c1ccccc1 |
| InChI | InChI=1S/C26H45BrN4Si2/c1-23(2,3)28-18-19-29(24(4,5)6)32(28,22-16-14-13-15-17-22)33(27)30(25(7,8)9)20-21-31(33)26(10,11)12/h13-21H,1-12H3 |
| Molecular Formula | C26 H45 Br1 N4 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RAXTIU&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* |