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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Oct-2019	thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall13	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3853.28187256; Eh
	12-Feb-2019	sa-PdCd-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-238.32047128; eV
	3-Oct-2019	THF_sp2_ts_pdpf32_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01286112; Eh
	3-Oct-2019	THF_sp2_ts_pdpf3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3572.01923250; Eh
	3-Oct-2019	THF_sp2_ts_pdpf3_s_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3572.01923807; Eh
	3-Oct-2019	THF_sp2_ts_pdpf3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3572.01929564; Eh
	9-Nov-2018	/vacuum/complexes nchptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-712.146040905; Eh
	9-Nov-2018	/vacuum/complexes nchcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-459.964873029; Eh
	9-Nov-2018	/vacuum/complexes nchZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-2441.94903721; Eh
	9-Nov-2018	/vacuum/complexes icro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-324.281330468; Eh

Results 24061-24070 of 104471 (Search time: 0.016 seconds).