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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2023	int_3_path_a_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-3636.16285889; Eh
	17-Oct-2023	int_4_path_a_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-3636.21309395; Eh
	17-Oct-2023	int_4_path_a_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-3637.0851328; Eh
	17-Oct-2023	ts_2_path_a_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-3636.993111; Eh
	17-Oct-2023	product_da_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-3434.4125437; Eh
	17-Oct-2023	ts_da_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	CC-PVDZ	-3433.51972194; Eh
	17-Oct-2023	rc_da_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-3434.3868758; Eh
	17-Oct-2023	ts_da_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-3434.3677701; Eh
	17-Oct-2023	int_i_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1147.3964962; Eh
	17-Oct-2023	int_7_path_b_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-5924.0680911; Eh

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