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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jun-2021	/Parent A3_gas	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-466.6336083; Eh
	14-Jun-2021	/Reaction_Intermediates_Transition_States A4_to_94_Int	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-466.5825544; Eh
	14-Jun-2021	/Reaction_Intermediates_Transition_States A4_to_94_TS	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP; RCCSD	6-311++G(D,P)	-466.527375; Eh
	14-Jun-2021	/ORCA_calculations 94_fragment	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-318.70044322; Eh
	14-Jun-2021	/ORCA_calculations NH2CN	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-148.76902768; Eh
	14-Jun-2021	/ORCA_calculations HNCNH	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-148.77112223; Eh
	16-Jun-2023	/GSH GSH-H_tt_015_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24617683; Eh
	14-Jun-2021	/Parent A1_gas	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-466.6367864; Eh
	14-Jun-2021	/Parent A2_gas	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-466.635344; Eh
	16-Jun-2023	/GSH GSH-H_tt_024_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24627855; Eh

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