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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	/1Ni/E_oh_o_v/LS 1Ni_concerted-axial_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1086.97723915; Eh
	5-May-2020	/1Fe/E_o_h2o_iv 1Fe_h2o_o-iv-LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1041.84904309; Eh
	5-May-2020	/1Ni/Eoh_oh/HS 1Ni_OHOH-LS-axial	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1087.58760123; Eh
	5-May-2020	/1Ni/Eoh_oh/LS 1Ni_OHOH-LS-axial	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1087.64975399; Eh
	5-May-2020	/1Fe/E_o_h2o_V 1Fe_o_h2o-V	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1041.61491529; Eh
	5-May-2020	/TS/1Fe_E_NO2 1Fe_E-NO2_ts_other_site	Craig, Michael	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1245.65514188; Eh
	5-May-2020	/TS/1Fe_E_NO2 1Fe_E-NO2-O_ts	Craig, Michael	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1245.66132526; Eh
	5-May-2020	/TS/1Mn/ts_search 1Mn_O_ts	Craig, Michael	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1021.68858280; Eh
	5-May-2020	/TS/1Mn 1Mn_O_othersite_ts	Craig, Michael	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1021.68171361; Eh
	5-May-2020	/1Co/E_h2o_h2o_ii 1Co_H2O-HS-axial	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1064.73977022; Eh

Results 51-60 of 173 (Search time: 0.001 seconds).