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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Jun-2022	IM2	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-2673.99504605; Eh
17-Jun-2022	IM4	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3363.52781036; Eh
17-Jun-2022	IM3	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3363.55351658; Eh
17-Jun-2022	IM5	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3439.88427184; Eh
17-Jun-2022	tbuco2h	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-346.789863339; Eh
17-Jun-2022	3aa	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1092.40444869; Eh
17-Jun-2022	2a	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-689.511327030; Eh
17-Jun-2022	1a	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-673.300930621; Eh
17-Jun-2022	catalyst	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-2229.24529310; Eh
17-Jun-2022	IM1	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-2902.56323414; Eh

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