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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Feb-2022	/pre-catalysts cat-5	Ortuño Maqueda, Manuel Angel	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	SDD 6-31+G(D,P) 6-31G(D,P) GEN	-1118.75137696; Eh
	25-Feb-2021	//m06l_molsimps Ni_3a1_23//m06l_molsimps/Ni_3a1_23 OOH//m06l_molsimps/Ni_3a1_23/OOH LS Ni_3a1_23_OOH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1653.7502753; Eh
	25-Feb-2021	//m06l_molsimps Ni_3a1_23//m06l_molsimps/Ni_3a1_23 VAC//m06l_molsimps/Ni_3a1_23/VAC HS Ni_3a1_23_VAC_HSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1502.8173535; Eh
	25-Feb-2021	//m06l_molsimps Ni_3a1_23//m06l_molsimps/Ni_3a1_23 OH//m06l_molsimps/Ni_3a1_23/OH LS Ni_3a1_23_OH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1578.6157103; Eh
	25-Feb-2021	//m06l_molsimps Fe_31a_4_//m06l_molsimps/Fe_31a_4_ OOH//m06l_molsimps/Fe_31a_4_/OOH LS Fe_31a_4_OOH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1820.5070197; Eh
	25-Feb-2021	//m06l_molsimps Ni_3a1_29//m06l_molsimps/Ni_3a1_29 OOH//m06l_molsimps/Ni_3a1_29/OOH LS Ni_3a1_29_OOH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1594.7916729; Eh
	25-Feb-2021	//m06l_molsimps Ru_41a_2_//m06l_molsimps/Ru_41a_2_ OOH//m06l_molsimps/Ru_41a_2_/OOH LS Ru_41a_2_OOH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1635.1843413; Eh
	25-Feb-2021	//m06l_molsimps Ru_31a_10//m06l_molsimps/Ru_31a_10 OH//m06l_molsimps/Ru_31a_10/OH LS Ru_31a_10_OH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1733.7661957; Eh
	25-Feb-2021	//m06l_molsimps Ru_41a_2_//m06l_molsimps/Ru_41a_2_ VAC//m06l_molsimps/Ru_41a_2_/VAC LS Ru_41a_2_VAC_LSbm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1484.2222563; Eh
	25-Feb-2021	//m06l_molsimps Ru_41a_2_//m06l_molsimps/Ru_41a_2_ OH//m06l_molsimps/Ru_41a_2_/OH LS Ru_41a_2_OH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1560.0474731; Eh

Results 2251-2260 of 7940 (Search time: 0.003 seconds).