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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Mar-2023	Thymine_0b	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-454.54432113; Eh
	31-Mar-2023	Thymine_0a	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-454.54027701; Eh
	31-Mar-2023	Threonine_0d	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-438.70362636; Eh
	31-Mar-2023	Carboxin_0c	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1068.92671158; Eh
	31-Mar-2023	Carboxin_0e	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1068.93177295; Eh
	31-Mar-2023	Carboxin_0b	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1068.93811128; Eh
	31-Mar-2023	Carboxin_0d	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1068.92689534; Eh
	31-Mar-2023	Dimethomorph_0b	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1629.78115047; Eh
	31-Mar-2023	Dimethomorph_0a	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1629.77179155; Eh
	31-Mar-2023	Dimetridazole_0a	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-509.68933905; Eh

Results 91-100 of 279 (Search time: 0.001 seconds).