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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Sep-2021	I2-Pd-ArF-Sn	Peñas-Defrutos, Marconi N.	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-2907.62516577; Eh
	8-Sep-2021	Pd-SnMe3-I	Peñas-Defrutos, Marconi N.	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-1470.71852850; Eh
	23-Sep-2021	Li4EPc-8H2_optimized_structure	Poddar, Arpita	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RwB97XD	DEF2TZVPP	-
	23-Sep-2021	Li4EPc-4H2_optimized_structure	Poddar, Arpita	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RwB97XD	DEF2TZVPP	-
	12-May-2022	PPh3-opt-benzene-nmr	Peñas-Defrutos, Marconi N.	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3195.550587; Eh
	18-Mar-2022	TEOA_cat	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	GEN	-517.145248760; Eh
	20-May-2022	Pre-reactive_complex_–_TS2_(int1)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.319488050; Eh
	20-May-2022	Post-reactive_complex_–_TS1_(int1)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.321491412; Eh
	20-May-2022	Transition_state_–_TS1	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311++G(D,P)	-867.246576876; Eh
	20-May-2022	Transition_state_–_TS2	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311++G(D,P)	-867.282800872; Eh

Results 261-270 of 764 (Search time: 0.001 seconds).