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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Oct-2021	TS1_atfms	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-4093.36190813; Eh
1-Oct-2021	TS1_Cy	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3474.74424220; Eh
1-Oct-2021	TS2_C_pCF3styr	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3637.37530747; Eh
1-Oct-2021	TS2_C_m_tfmvs	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3804.43877938; Eh
1-Oct-2021	TS2_C_atfms	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3843.76877503; Eh
1-Oct-2021	TS2_C_Cy	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3225.15846258; Eh
1-Oct-2021	CyCOO_Cs	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Structure	RB3LYP	TZVP DEF2SVP GEN	-444.265897647; Eh
1-Oct-2021	Cu_tfmvs_m	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3615.80846765; Eh
1-Oct-2021	Cy_9BBN	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-573.656326268; Eh
1-Oct-2021	cyclohexene	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-234.744003538; Eh

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