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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CHOH lsolv_off	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Single point	DFT	-	-438.54215004; eV
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/NEB/COCHCH3_CO+CHCH3 freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-464.33514019; eV
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CO2 lsolv_off	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Single point	DFT	-	-438.42561773; eV
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CO2 lsolv_on	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Single point	DFT	-	-439.46300451; eV
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CO2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-438.39820325; eV
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CHOH freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-438.45559689; eV
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CO2 freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-434.09624584; eV
	14-May-2025	/Ag/111/no_cation/CO2/VASP_NELECT 3_5	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-205.85693406; eV

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