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Browsing by Author Artigas Ruf, Albert

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Showing results 21 to 40 of 133 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Sep-2023	hbtp_ppp_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1614.9727775; Eh
20-Sep-2023	hbtp_ppp_temp	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2SVP	-1613.31366924; Eh
17-Oct-2023	int_1_c60_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-5922.61127302; Eh
17-Oct-2023	int_1_c60_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-5924.0340062; Eh
17-Oct-2023	int_1_common_opt_bis	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-3636.15647363; Eh
17-Oct-2023	int_1_common_up_spe_bis	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-3637.0387463; Eh
17-Oct-2023	int_2_common_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-3636.15545520; Eh
17-Oct-2023	int_2_common_up_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-3637.0432832; Eh
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_3_path_a_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-3637.0332488; Eh
17-Oct-2023	int_3_path_b_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-5922.61985892; Eh
17-Oct-2023	int_3_path_b_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-5924.0275545; 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	int_4_path_b_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-5922.61504635; Eh
17-Oct-2023	int_4_path_b_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-5924.0268502; Eh
17-Oct-2023	int_5_path_b_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-5922.66900904; Eh
17-Oct-2023	int_5_path_b_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-5924.0753997; Eh
17-Oct-2023	int_6_path_b_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-5922.66740412; Eh
17-Oct-2023	int_6_path_b_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-5924.0617911; Eh

Showing results 21 to 40 of 133 < previous next >