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Browsing by Author Prasad, Supreeth

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Jun-2022	1a	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-673.300930621; Eh
17-Jun-2022	2a	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-689.511327030; Eh
17-Jun-2022	3aa	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1092.40444869; Eh
30-May-2022	AcOH	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RB3LYP	DEF2SVP	-228.914750822; Eh
5-Jun-2022	acoh	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-228.914751060; Eh
30-May-2022	Arene	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RB3LYP	DEF2SVP	-479.045285911; Eh
5-Jun-2022	c3-product	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1146.55257259; Eh
5-Jun-2022	c4-product	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1146.55301935; Eh
31-May-2022	C6H5F	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2TZVP	-331.251442169; Eh
30-May-2022	Catalyst	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2SVP	-728.618374221; Eh
17-Jun-2022	catalyst	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-2229.24529310; Eh
31-May-2022	CF4	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2TZVP	-437.275206757; Eh
5-Jun-2022	Cu_RingOpeningTS	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-2520.93621261; Eh
5-Jun-2022	Cu_RingOpeningTS-irc	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	-	DEF2SVP	-2520.87246482; Eh
5-Jun-2022	Cu_RingOpeningTS-IRC-P	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2520.94800318; Eh
5-Jun-2022	Cu_RingOpeningTS-IRC-P-noAcOH	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2291.98368317; Eh
5-Jun-2022	Cu_RingOpeningTS-IRC-R	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2520.97690286; Eh
5-Jun-2022	Cu_RingOpeningTS-quartet-R	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2520.91069623; Eh
5-Jun-2022	cuoac2	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2097.03547352; Eh
5-Jun-2022	cyclopropanol	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-423.896130327; Eh

Showing results 1 to 20 of 141 next >