Published April 29, 2026
| Version v1.0
Dataset
Open
QIHFIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIHFIY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(198.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om3009958 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.201 |
| E(S2) SA-CASSCF / eV | 3.775 |
| E(T1) SA-CASSCF / eV | 3.12 |
| E(T2) SA-CASSCF / eV | 3.507 |
| f(S1) SA-CASSCF | 0.051075975 |
| f(S2) SA-CASSCF | 0.05666326 |
| E(S1) SC-NEVPT2 / eV | 3.458 |
| E(S2) SC-NEVPT2 / eV | 3.726 |
| E(T1) SC-NEVPT2 / eV | 3.418 |
| E(T2) SC-NEVPT2 / eV | 3.701 |
| f(S1) SC-NEVPT2 | 0.059444801 |
| f(S2) SC-NEVPT2 | 0.051896969 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIHFIY |
| SMILES | COC(=O)C(=C(c1ccccc1)Si (Cl)(N- c1c(cccc1C(C)C)C(C)C)C1=N+ (C(C)C)C(=C(C)N1C(C)C)C)Si (C)(C)C |
| InChI | InChI=1S/C36H54ClN3O2Si2/c1-23(2)30-21-18-22-31(24(3)4)32(30)38-44(37,36-39(25(5)6)27(9)28(10)40(36)26(7)8)33(29-19-16-15-17-20-29)34(35(41)42-11)43(12,13)14/h15-26H,1-14H3 |
| Molecular Formula | C36 H54 Cl1 N3 O2 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIHFIY&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* |