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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Feb-2023	/M_P_din4_x2_c4_f/Co_P_din4_x2_c4_f rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.33272099; eV
	17-Feb-2023	/M_P_din4_x2_c4_f/Rh_P_din4_x2_c4_f rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.16281264; eV
	17-Feb-2023	/M_P_din4_x2_c4_f/Pt_P_din4_x2_c4_f rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-619.07639855; eV
	17-Feb-2023	/M_P_din4_x2_c4_f/Ru_P_din4_x2_c4_f rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-619.49782931; eV
	20-Mar-2024	TS2NW	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-849.9841203; Eh
	25-Jun-2024	/Intermediates/Rh/110 C4H9NO_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-577.43853865; eV
	8-Jan-2024	picolinamide	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-648.3061558; Eh
	8-Jan-2024	product	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-935.0167934; Eh
	7-Mar-2024	SP_D4b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1371.677601; Eh
	8-Jan-2024	morpholine	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-287.9233481; Eh

Results 44591-44600 of 103542 (Search time: 0.028 seconds).