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Showing results 100 to 119 of 195 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Apr-2021	/models_type1/species_3 quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2554.40581517; Eh
30-Apr-2021	/models_type1/species_3 sextet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2552.78279626; Eh
30-Apr-2021	/models_type1/species_3 sextet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2554.40825523; Eh
30-Apr-2021	/models_type1/species_A doublet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2477.36048629; Eh
30-Apr-2021	/models_type1/species_A doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2478.87515829; Eh
30-Apr-2021	/models_type1/species_A quartet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2477.37222895; Eh
30-Apr-2021	/models_type1/species_A quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2478.88725055; Eh
30-Apr-2021	/models_type1/species_A sextet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2477.36157949; Eh
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

Showing results 100 to 119 of 195 < previous next >