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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Oct-2019	gas_sp2_ts_pdpph3_c_cis	Besora, Maria	-	Single point Structure	-	-	-
	12-Feb-2019	sa-AgCu-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-125.85286885; eV
	12-Feb-2019	sa-AgCo-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-127.96298435; eV
	9-Nov-2018	/vacuum/complexes cltame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-676.933190130; Eh
	9-Nov-2018	/vacuum/complexes cnfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-670.262867230; Eh
	9-Nov-2018	/vacuum/complexes clcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-827.123396144; Eh
	9-Nov-2018	/vacuum/complexes ch3-oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-355.953892991; Eh
	9-Nov-2018	/vacuum/complexes cnticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1531.97423845; Eh
	9-Nov-2018	/vacuum/complexes brk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-41.7858313868; Eh
	8-May-2019	/FeN4-H2O FeN4-H2O-H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-669.10357720; eV

Results 24871-24880 of 104445 (Search time: 0.016 seconds).