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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jun-2020	FeNi2O4U4_2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-116237.548071; eV
	18-Feb-2021	/Dichloromethane tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.679562578; Eh
	24-Jan-2020	/opt/Co/CH3 fcc_norm	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-261.78040175; eV
	24-Jan-2020	/opt/Co/CH3 fcc_rot	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-259.46065922; eV
	24-Jan-2020	/opt/Co/Br hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-249.49317710; eV
	8-Jun-2020	/PU1_methoxycarbonylation PU1_diss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2011.08083777; eV
	24-Jan-2020	/opt/Co/CH top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-256.75237577; eV
	24-Jan-2020	/opt/Co/C hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-254.20106309; eV
	9-Jun-2020	/Methylations TS_2,4-TDA	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1334.59158561; eV
	26-Jun-2020	NiFeNiO4_vc_001_2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-145282.392258; eV

Results 16851-16860 of 103542 (Search time: 0.011 seconds).