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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-1-t-1961-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1380.50503955; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-1-t-1701-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1380.85207261; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-1-t-1981-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1395.21415061; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-1-t-1861-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1396.18579582; eV
	24-Jan-2020	/opt_freq/Rh/CH3Br top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-248.14894086; eV
	24-Jan-2020	/opt_freq/Rh/CH2Br top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-244.55541858; eV
	29-Feb-2016	LO-int2a1-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1998.47148795; Eh
	29-Feb-2016	Int2a1-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1998.45945610; Eh
	29-Feb-2016	Scan2a1-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G*	-1998.40004869; Eh
	29-Feb-2016	TS2a2-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-1998.45695131; Eh

Results 611-620 of 98587 (Search time: 0.004 seconds).