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Showing results 86 to 105 of 170 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Apr-2021	/models_type1/species_A sextet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2478.87665012; 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_type1/species_B doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2478.40971806; Eh
30-Apr-2021	/models_type1/species_B quartet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2476.89845432; Eh
30-Apr-2021	/models_type1/species_B quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2478.41387245; Eh
30-Apr-2021	/models_type1/species_B sextet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2476.89428966; Eh
30-Apr-2021	/models_type1/species_B sextet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2478.40922046; Eh
30-Apr-2021	/models_type1/species_X singlet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-2608.84283417; 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
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_diss/H2O_w2 H2O_w2_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-229.424264210; Eh
30-Apr-2021	/models_type2/ligands_diss/Im-_w Im-_w_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-302.326651180; Eh
30-Apr-2021	/models_type2/ligands_diss/ImH_w ImH_w_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-302.809239064; Eh
30-Apr-2021	/models_type2/ligands_pKa/H2O_w3 H2O_w3_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-305.909900041; Eh
30-Apr-2021	/models_type2/ligands_pKa/Im-_w2 Im-_w2_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-378.813261763; Eh
30-Apr-2021	/models_type2/ligands_pKa/ImH_w2 ImH_w2_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-379.292509035; 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_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/species_1 doublet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	GEN	-2782.85242439; Eh
30-Apr-2021	/models_type2/species_1 doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2784.81719936; Eh

Showing results 86 to 105 of 170 < previous next >