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Showing results 100 to 119 of 170 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
30-Apr-2021	/models_type2/species_1 quartet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2782.84952390; Eh
30-Apr-2021	/models_type2/species_1 quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2784.81778363; Eh
30-Apr-2021	/models_type2/species_1 sextet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2782.84241395; Eh
30-Apr-2021	/models_type2/species_1 sextet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2784.80852703; Eh
30-Apr-2021	/models_type2/species_2a doublet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2782.38849886; Eh
30-Apr-2021	/models_type2/species_2a doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2784.35991449; Eh
30-Apr-2021	/models_type2/species_2a quartet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2782.37839537; Eh
30-Apr-2021	/models_type2/species_2a quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2784.35232826; Eh
30-Apr-2021	/models_type2/species_2a sextet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2782.37673340; Eh
30-Apr-2021	/models_type2/species_2a sextet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2784.34921690; Eh
30-Apr-2021	/models_type2/species_2b doublet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2782.38056530; Eh
30-Apr-2021	/models_type2/species_2b doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2784.34956604; Eh
30-Apr-2021	/models_type2/species_2b quartet_sv-p	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-2782.37253435; Eh
30-Apr-2021	/models_type2/species_2b quartet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2784.34527868; Eh

Showing results 100 to 119 of 170 < previous next >