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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 T2_with_NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1383.67060998; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane T3_without_NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1209.21927339; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane T1_with_NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -3057.74014224; Eh | ||||
| 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 | ||||
| 12-Feb-2019 | sa-AuRu-0111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -165.39236901; eV | ||||
| 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 |
Results 11021-11030 of 104079 (Search time: 0.008 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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