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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Nov-2019	COFbpy-A-isomer-6b	Ortuño, Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-1570.15428894; eV
	18-Nov-2019	COFbpy-B-isomer-5b_(COFbpy-B)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-1571.15891678; eV
	18-Nov-2019	COFbpy-A-isomer-6a	Ortuño, Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-1570.42173502; eV
	6-May-2019	CP-3Pd-i28	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1120.71703361; eV
	18-Nov-2019	COFbpyMn8-B-Mn(CO)3Br_(COFbpyMn8)	Ortuño, Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:58:27) gamma-only	Geometry optimization	DFT	-	-3630.31046553; eV
	18-Nov-2019	COFbpyMn2-B-Mn(CO)3Br_(COFbpyMn2-B)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3264.35112374; eV
	18-Nov-2019	COFbpyMn6-B-Mn(CO)3Br_(COFbpyMn6)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3508.33743615; eV
	18-Nov-2019	COFbpyMn1-B-Mn(CO)3Br_(COFbpyMn1)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3203.36558793; eV
	18-Nov-2019	COFbpyMn1-B-Mn(CO)3(CH3CN)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Geometry optimization	DFT	-	-3237.75510573; eV
	18-Nov-2019	COFbpyMn1-B-Mn(CO)2Br	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3186.59849333; eV

Results 34671-34680 of 103542 (Search time: 0.046 seconds).