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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
	9-Nov-2018	/vacuum/complexes fenilno2fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1480.55960380; 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-ncsZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2839.5777678; Eh
	9-Nov-2018	/noDisp/complexes sin-ofeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-652.4195925; 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
	12-Feb-2019	sa-NiCu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-256.41887127; eV

Results 23561-23570 of 103928 (Search time: 0.013 seconds).