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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Apr-2021	/models_type2/ligands_pKa/OH-_w3 OH-_w3_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-305.430903103; Eh
	30-Apr-2021	/models_type2/ligands_diss/H2O_w2 H2O_w2_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP	-229.4404829; Eh
	30-Apr-2021	/models_type2/ligands_pKa/OH-_w3 OH-_w3_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP	-305.4468497; Eh
	30-Apr-2021	/models_type1/species_2a quartet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2553.26660241; Eh
	30-Apr-2021	/models_type1/species_B doublet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2476.89541082; Eh
	30-Apr-2021	/models_type2/species_X singlet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-2685.32436131; Eh
	30-Apr-2021	/models_type2/species_A quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2555.36797870; Eh
	30-Apr-2021	/models_type1/species_2b doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2554.89190050; Eh
	30-Apr-2021	/models_type2/species_B quartet_tzvp	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2554.89892432; Eh
	30-Apr-2021	/models_type1/species_Y singl_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-2608.37019196; Eh

Results 41-50 of 121 (Search time: 0.0 seconds).