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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jun-2021	/ORCA_calculations A1_gas	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-467.62094767; Eh
	16-Jun-2023	/GSH GSH-H_tt_021_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.23381030; Eh
	16-Jun-2023	/GSH GSH-H_tt_016_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.23710205; Eh
	16-Jun-2023	/GSH GSH-H_tt_017_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24121643; Eh
	16-Jun-2023	/GSH GSH-H_tt_013_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.25224802; Eh
	16-Jun-2023	/GSH GSH-H_tt_011_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24284182; Eh
	16-Jun-2023	/GSH GSH-H_tt_010_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24813414; Eh
	14-Jun-2021	/Parent A1_solv	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-695.6443418; Eh
	14-Jun-2021	/Parent A2_solv	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-695.640975; Eh
	14-Jun-2021	/Parent A4_gas	Haack, Alexander	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RCCSD	6-311++G(D,P)	-466.6223714; Eh

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