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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jun-2023	CMS1-2water-m06-sp	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-11630.48163728; Eh
21-Jun-2023	CMS1-1water-m06-sp	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-11554.03482894; Eh
21-Jun-2023	CMS2-bare-m06-sp	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-11477.59027433; Eh
21-Jun-2023	CMS2-co2-m06-sp	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-11666.18832140; Eh
21-Jun-2023	water	Vlaisavljevich, Bess	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only	Frequencies	DFT	-	-12.53373794; eV
21-Jun-2023	CMS1-amine-water-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11551.02550903; Eh
21-Jun-2023	CMS1-2water-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11627.42506738; Eh
21-Jun-2023	CMS1-1water-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11551.02323655; Eh
21-Jun-2023	CMS1-co2-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11663.12192259; Eh
21-Jun-2023	CMS1-bare-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11474.62362290; Eh

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