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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes nh3cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-423.108573725; Eh
	9-Nov-2018	/vacuum/complexes ncsauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-970.023296635; Eh
	3-Oct-2019	thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall5	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.28812225; Eh
	3-Oct-2019	thf_sp2_ts_pdpme32_s_translliulliu	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.28108452; Eh
	3-Oct-2019	THF_sp2_ts_pdpme32_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.28812225; Eh
	3-Oct-2019	THF_sp2_ts_pdpme3_c_trans2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.15579597; Eh
	3-Oct-2019	THF_sp2_ts_pdpme3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.15579598; Eh
	3-Oct-2019	ircfor_thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall12	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3853.32138797; Eh
	3-Oct-2019	thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall6	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3853.28176622; Eh
	3-Oct-2019	water_sp2_ts_pdpph32_c_trans_fromDMF_freq	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-

Results 6821-6830 of 12842 (Search time: 0.007 seconds).