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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pMe_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pMePh_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1701.8048273; Eh
	23-Sep-2022	/pMe_Bpin/PhI Cu_Phen_F_pMePhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1393.95458417; Eh
	23-Sep-2022	/pMe_Bpin/PhI Cu_Phen_pMePh_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1283.10742115; Eh
	23-Sep-2022	/pMe_Bpin/PhI Cu_Phen_pMePhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1283.21915249; Eh
	23-Sep-2022	/pMe_Bpin/PhI Cu_Phen_pMePh	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1040.01426311; Eh
	23-Sep-2022	/pMe_Bpin/PhI TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1393.92940572; Eh
	23-Sep-2022	/pMe_Bpin/PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1283.07195202; Eh
	23-Sep-2022	/pMe_Bpin/PhI pMePh-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-502.644034121; Eh
	24-Oct-2022	/Cd sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2.46611740; eV
	26-Feb-2024	ch3nhc-oTf-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1211.27047325; Eh

Results 24591-24600 of 100175 (Search time: 0.017 seconds).