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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-May-2023	7_TMU_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-688.73433929; Eh
	3-May-2023	6_Py_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-653.86158122; Eh
	3-May-2023	TMU_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-381.70559668; Eh
	3-May-2023	TMSH_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-409.24827287; Eh
	3-May-2023	TMS_cation_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-408.43726258; Eh
	14-Jun-2021	/ORCA_calculations A4_gas	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-467.60786796; 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 94_fragment	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-318.70044322; Eh
	14-Jun-2021	/ORCA_calculations A1_gas	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-467.62094767; Eh
	14-Jun-2021	/ORCA_calculations HNCNH	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-148.77112223; Eh

Results 41-50 of 552 (Search time: 0.001 seconds).