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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-h2ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-619.8668982; Eh
	9-Nov-2018	/noDisp/complexes sin-h2orhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-568.0002575; Eh
	9-Nov-2018	/noDisp/complexes sin-coconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-540.9635982; Eh
	9-Nov-2018	/noDisp/complexes sin-h2opdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-891.06545; Eh
	9-Nov-2018	/noDisp/complexes sin-h2opdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-547.5283574; Eh
	9-Nov-2018	/noDisp/complexes sin-hauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-479.5449529; Eh
	9-Nov-2018	/noDisp/complexes sin-h2alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1624.4010871; Eh
	9-Nov-2018	/noDisp/complexes sin-foso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-415.8402913; Eh
	12-Feb-2019	sa-IrCu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-409.50224591; eV
	3-Oct-2019	water_sp2_ts_pdpme3_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.16280097; Eh

Results 15721-15730 of 104515 (Search time: 0.012 seconds).