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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 I2_with_NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1383.72687964; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane PhCl2SiSiCl2Ph | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -2883.30497011; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane T2_without_NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1209.16081017; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane T5 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1453.51277924; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ofenorhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -721.642389187; Eh | ||||
| 2-Aug-2018 | MDsnap_trimer1_4840 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2222.64809540; eV | ||||
| 14-Jul-2015 | radicalP5_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -236.224460229; Eh | ||||
| 14-Jul-2015 | radicalP5_1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -236.225112580; Eh | ||||
| 14-Jul-2015 | rT3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.952025543; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane I1_without_NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -981.335673666; Eh |
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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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