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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Apr-2019 | /Catalytic_cycle_3 T4Anti_Si_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | RM062X | - | -4622.88871741; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 (3R,3aR)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1227.13080652; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_2 T4Syn_Re_Up_Trans_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.79932668; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I1_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.92361524; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I1_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.92917419; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 T1_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4046.91417336; Eh | ||||
7-Apr-2019 | /Common_species I0 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1767.84974492; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 I6Syn_Si_Up_Trans_1VDW_complex | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2278.28707349; Eh | ||||
7-Apr-2019 | /Common_species Triazolium_tetrafluoroborate | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1475.78812197; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 T6Syn_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -2278.27352103; Eh |
Results 141-150 of 194 (Search time: 0.002 seconds).
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Subject
- 194 Asymmetric catalysis
- 194 Cycloaddition
- 194 Microkinetic model
- 194 NHC catalysis
Program name
- 194 Gaussian
Calculation type
Method
- 194 RM062X