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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	/1Fe_E_Cl/E_h2o_o_iv/LS 1Fe_O-LS-axial_E-Cl	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1501.44178813; Eh
	5-May-2020	/1Fe_E_Cl/E_h2o_h2o_ii 1Fe_H2o-HS-_E-Cl	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1502.70945499; Eh
	5-May-2020	/1Fe_E_Cl/E_oh_o_v 1Fe_concerted-axial_E-Cl	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1500.78219850; Eh
	5-May-2020	/1Fe_E_Cl/Eoh_oh 1Fe_OHOH-LS-axial_E-Cl	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1501.44142007; Eh
	5-May-2020	/TS/1Fe/ts_search 1Fe_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	-1041.15389242; Eh
	5-May-2020	/1Mn/E_o_h2o_iv 1Mn_H2o_O_IV-isoele	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1022.36280291; Eh
	5-May-2020	/TS/1Fe_E_Cl 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	-1500.74287150; Eh
	5-May-2020	/TS/1Fe_E_Cl 1Fe_O_othersite_ts_E-Cl	Craig, Michael	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1500.74091476; Eh
	5-May-2020	/TS/1Fe_E_Cl 1Fe_E-Cl-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	-1500.74903241; Eh
	5-May-2020	/TS/1Mn 1Mn_tsotherme	Craig, Michael	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1021.68104619; Eh

Results 21-30 of 173 (Search time: 0.001 seconds).