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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2023	guest-co2-m06-sp	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Single point	DFT	def2-TZVP	-188.5835184840; Eh
	21-Jun-2023	RFW-CMS1-water-opt	Vlaisavljevich, Bess	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only	Geometry optimization	DFT	-	-2943.54061139; eV
	21-Jun-2023	RFW-CMS1-CO2-opt	Vlaisavljevich, Bess	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only	Geometry optimization	DFT	-	-2949.86847974; eV
	21-Jun-2023	RFW-CMS1-water-freq	Vlaisavljevich, Bess	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only	Frequencies	DFT	-	-2943.54061162; eV
	21-Jun-2023	RFW-CMS2-CO2-Opt	Vlaisavljevich, Bess	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only	Geometry optimization	DFT	-	-2949.78064943; eV
	21-Jun-2023	RFW-CMS1-CO2-freq	Vlaisavljevich, Bess	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only	Frequencies	DFT	-	-2949.86848010; eV
	21-Jun-2023	RFW-CMS2-CO2-freq	Vlaisavljevich, Bess	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only	Frequencies	DFT	-	-2949.78064966; eV
	21-Jun-2023	guest-co2-pbe0d3-sp	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Single point	DFT	def2-TZVP	-188.4665035023; Eh
	21-Jun-2023	guest-water-pbe0d3-sp	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Single point	DFT	def2-TZVP	-76.37750817190; Eh
	21-Jun-2023	Bare-Fw	Vlaisavljevich, Bess	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only	Geometry optimization	DFT	-	-2930.44126888; eV

Results 51-60 of 110 (Search time: 0.001 seconds).