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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/BP86/PMo P01Mo05O19-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/PMo P01Mo09O31-3H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_8700	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.07117316; eV
	19-Nov-2024	/Ag/cluster_calcs/Ba/5_H2O/5_5600 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.74825852; eV
	19-Nov-2024	/Ag/cluster_calcs/Ba/5_H2O/5_5000 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.83084905; eV
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/2_1/H_ opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-241.84392476; eV
	19-Nov-2024	/Ag/111/Li_3_H2O/HCOOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-266.54568054; eV
	19-Nov-2024	/Ag/111/Li_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	-	-258.17996397; eV
	19-Nov-2024	/Ag/111/Li_3_H2O/OCO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-258.17964553; eV
	10-Sep-2025	GDS05	Dias da Silva, Gabriela	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	RB3LYP	GEN	-

Results 3441-3450 of 101944 (Search time: 0.005 seconds).