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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2024	/sac rol3	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-632.68991644; eV
	30-Aug-2024	/gas cybp	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.54459621; eV
	30-Aug-2024	/gas ph	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-222.32526502; eV
	6-Sep-2024	/M06L/PMo P01Mo11O39-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/W W02O07-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/B3LYP/PMo P00Mo03O09-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	19-Nov-2024	/Ag/111/K_3_H2O/NEB/HCOO+H2O_e_HCOOH neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-262.05555084; eV
	19-Nov-2024	/Ag/111/K_3_H2O/NEB/OCO+H2O_e_HCOO neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.07573632; eV
	19-Nov-2024	/Ag/111/Li_3_H2O/OCO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-258.21328247; eV
	19-Nov-2024	/Ag/111/K_3_H2O/HCOO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-262.05478731; eV

Results 1421-1430 of 100138 (Search time: 0.004 seconds).