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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/211/K_3_H2O/COOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-226.66130021; eV
	19-Nov-2024	/Ag/211/K_3_H2O/OCO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-222.60405695; eV
	19-Nov-2024	/Ag/211/K_3_H2O/CO2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-223.06715163; eV
	19-Nov-2024	/Ag/211/K_3_H2O/CO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-215.32867925; eV
	19-Nov-2024	/Ag/211/K_3_H2O/COOH freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-226.64495163; eV
	19-Nov-2024	/Ag/211/K_3_H2O/OCO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-222.60366589; eV
	6-Sep-2024	/B3LYP/PMo P01Mo05O19-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/PMo P01Mo05O19-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	29-Aug-2024	/NF-SOL NF-SOL-Comp	Tolbatov, Iogann	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-661.449801069; Eh
	29-Aug-2024	/NF-SOL NF-SOL-INT	Tolbatov, Iogann	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1209.53951883; Eh

Results 81321-81330 of 104124 (Search time: 0.047 seconds).