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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_4 stransECrotonaldehyde | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -230.951968621; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 I3_Si_Up_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1282.12183137; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 I3_Si_Up_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1282.12744898; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Si_Up_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.94944034; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_2 (3R,3aS)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -767.682290147; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95336487; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I2_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4763.65979202; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Si_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95382283; 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_3 I1_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.92361524; Eh |
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- 193 Gaussian