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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Apr-2021	/models_type0/species_1_and_2b doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2385.55100109; Eh
30-Apr-2021	/models_type0/species_1_and_2b quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2385.56129266; Eh
30-Apr-2021	/models_type0/species_1_and_2b sextet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2385.54803182; Eh
30-Apr-2021	/models_type0/species_2a_and_3 doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2385.13861230; Eh
30-Apr-2021	/models_type0/species_2a_and_3 quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2385.12866727; Eh
30-Apr-2021	/models_type0/species_2a_and_3 sextet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2385.13358013; Eh
30-Apr-2021	/models_type0/species_A_and_B doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2309.05872784; Eh
30-Apr-2021	/models_type0/species_A_and_B quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2309.07739771; Eh
30-Apr-2021	/models_type0/species_A_and_B sextet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2309.06340786; Eh
30-Apr-2021	/models_type1/ligands H2O_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP	-76.476387; Eh
30-Apr-2021	/models_type1/ligands H2O_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-76.4710155446; Eh
30-Apr-2021	/models_type1/ligands Im-_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP	-225.8457018; Eh
30-Apr-2021	/models_type1/ligands Im-_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-225.839469380; Eh
30-Apr-2021	/models_type1/ligands ImH_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP	-226.3332136; Eh
30-Apr-2021	/models_type1/ligands ImH_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-226.329684351; Eh
30-Apr-2021	/models_type1/ligands OH-_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2TZVP	-75.9477195884; Eh
30-Apr-2021	/models_type1/species_1 doublet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2553.73886309; Eh
30-Apr-2021	/models_type1/species_1 doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2555.36233635; Eh
30-Apr-2021	/models_type1/species_1 quartet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2553.74172580; Eh
30-Apr-2021	/models_type1/species_1 quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2555.36764882; Eh

Showing results 1 to 20 of 121 next >