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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Feb-2021	//tpssh_molsimps Cr_3a1_9_//tpssh_molsimps/Cr_3a1_9_ OH//tpssh_molsimps/Cr_3a1_9_/OH HS Cr_3a1_9_OH_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1588.82930258; Eh
	25-Feb-2021	//tpssh_molsimps Cr_31a_29//tpssh_molsimps/Cr_31a_29 OOH//tpssh_molsimps/Cr_31a_29/OOH HS Cr_31a_29_OOH_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1512.01477274; Eh
	25-Feb-2021	//tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 OOH//tpssh_molsimps/Ru_31a_27/OOH LS Ru_31a_27_OOH_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1535.54100454; Eh
	25-Feb-2021	//tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OH//tpssh_molsimps/Fe_31a_18/OH LS Fe_31a_18_OH_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1569.60179339; Eh
	25-Feb-2021	//tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OH//tpssh_molsimps/Fe_31a_18/OH HS Fe_31a_18_OH_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1569.60091646; Eh
	25-Feb-2021	//tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 oxo5 Ru_31a_27_O5	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1459.55328393; Eh
	10-Aug-2020	Ru_N-AlCo3-Eoh-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7508.90080084; Eh
	10-Aug-2020	Eo-Ru2_N-AlCo3-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7508.26945532; Eh
	10-Aug-2020	Ru_N-AlCo3-Evac-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7433.01794453; Eh
	10-Aug-2020	Ru_N-AlCo3-Evac-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7433.04559240; Eh

Results 1221-1230 of 1320 (Search time: 0.002 seconds).