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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jul-2024	/Ni_110/TS TS_CH2+H__CH3	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-455.75208607; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_196 disp_196	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61724261; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_121 disp_121	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.62385859; eV
	26-Aug-2024	geom14_nox2_w10_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1411.7951212; Eh
	26-Aug-2024	chcl3nox_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1742.95789; Eh
	26-Aug-2024	geom4_nox_w12_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1240.76047161; Eh
	26-Aug-2024	geom14_nox2_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1487.7786992; Eh
	26-Aug-2024	geom241_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9652194; Eh
	26-Aug-2024	geom4_nox_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-629.2099317; Eh
	6-Sep-2024	/M06L/V V01O05-5H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 78051-78060 of 104126 (Search time: 0.045 seconds).