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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Apr-2023	/CoFeII HS_Co(I)-vac	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3577.11436472; Eh
4-Apr-2023	/CoFeII HS_Co(II)-O	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.23019522; Eh
4-Apr-2023	/CoFeII HS_Co(II)-OH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.87492826; Eh
4-Apr-2023	/CoFeII HS_Co(II)-OOH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.95724519; Eh
4-Apr-2023	/CoFeII LS_Co(II)-O	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.21184404; Eh
4-Apr-2023	/CoFeII LS_Co(II)-OH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.87178900; Eh
4-Apr-2023	/CoFeII LS_Co(II)-OOH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.95287384; Eh
4-Apr-2023	/CoFeII LS_Co(II)-vac	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3577.11296712; Eh
4-Apr-2023	/CoFeIII HS_Co(II)-OOH_doublet	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.77169252; Eh
4-Apr-2023	/CoFeIII HS_Co(II)-vac	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3576.96258555; Eh
4-Apr-2023	/CoFeIII IS_Co(III)-O	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.02683697; Eh
4-Apr-2023	/CoFeIII IS_Co(III)-OH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.68179809; Eh
4-Apr-2023	/CoFeIII LS_Co(II)-OOH_doublet	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.77744927; Eh
4-Apr-2023	/CoFeIII LS_Co(II)-vac	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3576.96975056; Eh
4-Apr-2023	/CoFeIII LS_Co(III)-O	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.03177356; Eh
4-Apr-2023	/CoFeIII LS_Co(III)-OH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.70352644; Eh
4-Apr-2023	/CoFeIII LS_Co(III)-OOH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.78889657; Eh
4-Apr-2023	/CoFeIINO HS_Co(I)-vac	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3614.02993344; Eh
4-Apr-2023	/CoFeIINO HS_Co(II)-O	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3689.14370934; Eh
4-Apr-2023	/CoFeIINO HS_Co(II)-OH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3689.78898080; Eh

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