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Showing results 56 to 75 of 170 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
30-Apr-2021	/models_type1/species_1 sextet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2553.73192684; Eh
30-Apr-2021	/models_type1/species_1 sextet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2555.35694001; Eh
30-Apr-2021	/models_type1/species_2a doublet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2553.27925697; Eh
30-Apr-2021	/models_type1/species_2a doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2554.90161166; 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_2a quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2554.89254622; Eh
30-Apr-2021	/models_type1/species_2a sextet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2553.27046605; Eh
30-Apr-2021	/models_type1/species_2a sextet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2554.89341602; 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_type1/species_2b quartet_tzvp	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2554.89224616; Eh
30-Apr-2021	/models_type1/species_2b sextet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2553.25992109; Eh
30-Apr-2021	/models_type1/species_2b sextet_tzvp	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2554.88654025; Eh
30-Apr-2021	/models_type1/species_3 doublet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2552.79665450; Eh

Showing results 56 to 75 of 170 < previous next >