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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 PhSiCl3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1901.90306316; 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 NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -174.447577028; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane H2O | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -76.4289280215; Eh | ||||
| 14-Jul-2015 | radicalP9_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.941600163; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVQZ Hemiaminal | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -556.00004279; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVQZ Water | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -76.07186450; Eh | ||||
| 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 H2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1.16787375408; Eh |
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