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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/CarbonTetraChloride Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.534148217; Eh
	18-Feb-2021	/Acetonitrile TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.516464331; Eh
	18-Feb-2021	/Acetonitrile Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.537048858; Eh
	18-Feb-2021	/Benzene tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.677273341; Eh
	29-Jul-2021	i222103+i120101-i34210e+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.92018355; eV
	29-Jul-2021	i222201+i130101-i352301+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-183.75239243; eV
	29-Jul-2021	i222105+i111101-i333109+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-180.53015513; eV
	27-Jul-2021	Nb8O25_3H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
	27-Jul-2021	Ta24O72_9H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-34.38147836; Eh
	27-Jul-2021	Ta10O28_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-13.24359822; Eh

Results 58881-58890 of 104126 (Search time: 0.04 seconds).