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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	/vacuum/complexes xerhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-507.096387772; Eh
	9-Nov-2018	/vacuum/complexes bragnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-386.693897876; Eh
	9-Nov-2018	/vacuum/complexes shwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1032.81760897; Eh
	9-Nov-2018	/vacuum/complexes shznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-665.888013326; Eh
	9-Nov-2018	/vacuum/complexes tiofenok	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-581.171623216; Eh
	6-Aug-2020	/freq/intermediates/Ag/CH2I top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-117.30696577; eV
	26-Aug-2024	geom221_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9614497; Eh
	9-Nov-2018	/vacuum/complexes tiofenoircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1456.91004259; Eh
	9-Nov-2018	/vacuum/complexes shptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1017.49817819; Eh
	9-Nov-2018	/vacuum/complexes smecro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-750.940993278; Eh

Results 25361-25370 of 104445 (Search time: 0.015 seconds).