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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Mar-2021	TOL_INTDiazo	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) SDD GEN	-2421.81281832; Eh
	11-Mar-2021	TOL_INTDCO2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) SDD GEN	-2312.29071653; Eh
	11-Mar-2021	TOL_TSDCO3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-2312.27109816; Eh
	11-Mar-2021	TOL_TSN2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-2421.78496239; Eh
	11-Mar-2021	TOL_CU	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) SDD GEN	-1947.02306159; Eh
	11-Mar-2021	TOL_Diazo	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) GEN	-474.745299153; Eh
	11-Mar-2021	TOL_N2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) GEN	-109.521440025; Eh
	12-Mar-2021	/hubbard-correction Cu(100)-2x2-4l-CO-T-U-1_50-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-71.34539539; eV
	12-Mar-2021	/electric-field Cu(100)-8x2-14CO-8T6B-el-0_40	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-442.37495265; eV
	12-Mar-2021	/electric-field Cu(100)-5x2-8CO-6T2B-el-0_40	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-265.34591048; eV

Results 62751-62760 of 104471 (Search time: 0.041 seconds).