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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jun-2023	/GSH GSH-H_tt_025_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.26640732; Eh
	16-Jun-2023	/GSH GSH-H_tt_023_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24833685; Eh
	16-Jun-2023	/GSH GSH-H_tt_022_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24502284; Eh
	14-Jun-2021	/Parent A4_solv	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-695.6371606; Eh
	14-Jun-2021	/Parent A3_solv	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-695.6379986; Eh
	14-Jun-2021	/Fragments NH3	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-56.4346743; Eh
	14-Jun-2021	/Fragments HCN	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-93.2228191; Eh
	14-Jun-2021	/Reaction_Intermediates_Transition_States A1_to_94_Int	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-466.5694443; Eh
	14-Jun-2021	/Reaction_Intermediates_Transition_States A2_to_A4_TS	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP; RCCSD	6-311++G(D,P)	-466.526693; Eh
	14-Jun-2021	/Reaction_Intermediates_Transition_States A1_to_94_TS	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP; RCCSD	6-311++G(D,P)	-466.4848231; Eh

Results 371-380 of 3847 (Search time: 0.001 seconds).