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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Dec-2016	negativemodel_HCOO	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_SO3	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
25-Nov-2016	/7_membered_lactone/Solvated_Single_points Int_1	Bandeira, Nuno	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	-	-1111.18662076; Eh
25-Nov-2016	/Gamma_butirolactone/Solvated_Single_points Int_3	Bandeira, Nuno	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	-	-1032.61454954; Eh
19-Sep-2016	/Cs1_Ta6 DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1792.83068817; Eh
11-Apr-2017	/Ni3P2/opt H_top	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-530.12722503; eV
11-Apr-2017	/Ni3P2/opt ts_4b_h	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-578.82475185; eV
11-Apr-2017	/Ni3P2/opt ts_3b4b	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-578.03189124; eV
11-Apr-2017	/Ni3P2/opt 4B4	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-579.28605658; eV
11-Apr-2017	/Ni3P2/opt 1x1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-131.74111377; eV

Results 8731-8740 of 103542 (Search time: 0.007 seconds).