Published April 29, 2026
| Version v1.0
Dataset
Open
QIHFAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIHFAQ. Full dataset available here: BenchmarkSet1500.csv.
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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 | 4.227 |
| E(S2) SA-CASSCF / eV | 5.457 |
| E(T1) SA-CASSCF / eV | 4.026 |
| E(T2) SA-CASSCF / eV | 4.426 |
| f(S1) SA-CASSCF | 0.099155254 |
| f(S2) SA-CASSCF | 0.061736116 |
| E(S1) SC-NEVPT2 / eV | 3.185 |
| E(S2) SC-NEVPT2 / eV | 4.731 |
| E(T1) SC-NEVPT2 / eV | 3.137 |
| E(T2) SC-NEVPT2 / eV | 4.15 |
| f(S1) SC-NEVPT2 | 0.074711208 |
| f(S2) SC-NEVPT2 | 0.053527823 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIHFAQ |
| SMILES | CC(C)N1C(=C(C)N+ (=C1Si (Cl)(N- c1c(cccc1C(C)C)C(C)C)C(=CSi (C)(C)C)c1ccccc1)C(C)C)C |
| InChI | InChI=1S/C34H52ClN3Si2/c1-23(2)30-20-17-21-31(24(3)4)33(30)36-40(35,32(22-39(11,12)13)29-18-15-14-16-19-29)34-37(25(5)6)27(9)28(10)38(34)26(7)8/h14-26H,1-13H3 |
| Molecular Formula | C34 H52 Cl1 N3 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIHFAQ&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* |