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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Apr-2023	/CO2-activation-5H2O PdMLPt(111)-(3x3)-far-K-OH-5H2O-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-331.97028631; eV
	27-Jun-2023	SP_tsZ-H2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1179.4073947; Eh
	9-Nov-2018	/vacuum/complexes fenilno2ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1340.28379949; Eh
	9-Nov-2018	/noDisp/complexes sin-nh3tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-272.9890882; Eh
	9-Nov-2018	/vacuum/complexes fenilno2feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1013.57403707; Eh
	9-Nov-2018	/noDisp/complexes sin-nh3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1320.9792143; Eh
	9-Nov-2018	/noDisp/complexes sin-ohcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-442.6987931; Eh
	9-Nov-2018	/noDisp/complexes sin-nhcznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-493.0684959; Eh
	9-Nov-2018	/noDisp/complexes sin-oconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-503.7068782; Eh
	9-Nov-2018	/noDisp/complexes sin-ohmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-405.7725457; Eh

Results 15431-15440 of 104515 (Search time: 0.011 seconds).