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Showing results 21 to 40 of 194 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Apr-2019	/Catalytic_cycle_1 I3Anti_Si_Up_Trans_1VDW_complex	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-2278.25452910; Eh
7-Apr-2019	/Catalytic_cycle_1 I3Syn_Si_Up_Trans_1VDW_complex	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-2278.25264802; Eh
7-Apr-2019	/Catalytic_cycle_1 I4Anti_Si_Up_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-2278.26558687; Eh
7-Apr-2019	/Catalytic_cycle_1 I5Anti_Si_Up_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-2278.28655131; Eh
7-Apr-2019	/Catalytic_cycle_1 I5Syn_Si_Up_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-2278.28019625; Eh
7-Apr-2019	/Catalytic_cycle_1 I6Anti_Si_Up_Trans_1VDW_complex	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-2278.29056926; 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	/Catalytic_cycle_1 scisECinnamaldehyde	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-422.484068737; Eh
7-Apr-2019	/Catalytic_cycle_1 stransECinnamaldehyde	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-422.485822172; Eh
7-Apr-2019	/Catalytic_cycle_1 T1_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1473.62566406; Eh
7-Apr-2019	/Catalytic_cycle_1 T1_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1473.62172308; Eh
7-Apr-2019	/Catalytic_cycle_1 T2_Et3NHBF4_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	-	-2190.34220850; Eh
7-Apr-2019	/Catalytic_cycle_1 T3_Et3NHBF4_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2190.34714402; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Anti_Re_Down_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.25962357; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Anti_Re_Down_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.24203280; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Anti_Re_Up_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.25959811; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Anti_Re_Up_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.24764696; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Anti_Si_Down_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.25714422; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Anti_Si_Down_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.24037832; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Anti_Si_Up_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.23981902; Eh

Showing results 21 to 40 of 194 < previous next >