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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-492.932311028; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-815.948262029; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3_sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-776.639772840; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3_oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-453.622400375; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-470.677705079; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3-nhcho_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-547.145731225; Eh
	12-Aug-2021	/XPS XPS-Cu(100)-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-190.46374351; eV
	18-Feb-2021	/ORCA_DLPNO/Benzene TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.51469993; Eh
	18-Feb-2021	/ORCA_DLPNO/Benzene Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.62347222; Eh
	18-Feb-2021	/ORCA_DLPNO/Acetonitrile Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76473241; Eh

Results 58171-58180 of 104126 (Search time: 0.034 seconds).