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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Feb-2021	/Coverage_Analysis/H 2_H	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-59.18816297; eV
	25-Feb-2021	/Coverage_Analysis/H 4_H	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-67.31987001; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/1_H HCN_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-170.05392513; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/1_H HCN	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-170.05396215; eV
	25-Feb-2021	/Adsorption/H bridge	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-55.10831346; eV
	20-Feb-2024	nh_2h	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex	Geometry optimization	DFT	-	-353.98808550; eV
	20-Feb-2024	n_3h	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex	Geometry optimization	DFT	-	-354.19886253; eV
	20-Feb-2024	nh2_h	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex	Geometry optimization	DFT	-	-353.14503626; eV
	20-Feb-2024	nh3	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex	Geometry optimization	DFT	-	-352.88499656; eV
	20-Feb-2024	surface	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex	Geometry optimization	DFT	-	-333.72772183; eV

Results 181-190 of 329 (Search time: 0.0 seconds).