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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/TS_DCM ch3c6h5-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-284.851887135; Eh
	30-Sep-2021	/DCM/TS_DCM ch3c6h5-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-283.065212561; Eh
	30-Sep-2021	/DCM/TS_DCM ch3c6h5-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-731.902581805; Eh
	28-Jul-2021	Ta7O22_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-10.44680634; Eh
	28-Jul-2021	Ta10O28_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-13.29731154; Eh
	28-Jul-2021	TaO3_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-1.29054807; Eh
	29-Jul-2021	i212201+i120101-i332302+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-174.37261863; eV
	29-Jul-2021	i212102+i121101-i333106+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-181.32093141; eV
	29-Jul-2021	i220101+i111101-i331106+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-166.85240076; eV
	29-Jul-2021	i220101+i130101-i350101+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-168.34017144; eV

Results 58901-58910 of 104126 (Search time: 0.035 seconds).