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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-May-2018 | /Suggested_Synthesis_Theosilane Glyoxal_C2h | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -227.826828181; Eh | ||||
22-May-2018 | /Suggested_Synthesis_Theosilane LiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -239.131291011; Eh | ||||
22-May-2018 | /Suggested_Synthesis_Theosilane I5 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -749.656476781; Eh | ||||
22-May-2018 | /Suggested_Synthesis_Theosilane H2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1.16787375408; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_W_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -712.244483121; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_N_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -773.142368894; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -635.799459011; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_N_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -696.697213463; Eh | ||||
22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K I1_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1559.45529133; Eh | ||||
22-May-2018 | /1-phenylphospholane_oxide_+_HSiPh3_in_toluene I1_HSiPh3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1790.51529563; Eh |
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Subject
- 896 Homogeneous catalysis
- 598 Carbon dioxide fixation
- 567 Reaction mechanisms
- 483 DFT
- 437 Alcohols
- 424 Aluminum
- 424 Cyclic carbonates
- 424 Epoxy-alcohols
- 424 Glycidol
- 424 IR spectroscopy
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