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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-May-2022	CO-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	-2272.752554; Eh
	20-May-2022	Post-reactive_complex_–_TS4_(int1)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.327108556; Eh
	20-May-2022	Post-reactive_complex_–_TS3_(int2)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.315294963; Eh
	20-May-2022	Pre-reactive_complex_–_TS4_(int2)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.309987541; Eh
	20-May-2022	Post-reactive_complex_–_TS2_(2)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.345097824; Eh
	20-May-2022	Pre-reactive_complex_–_TS3	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.308117418; Eh
	20-May-2022	Transition_state_–_TS3	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311++G(D,P)	-867.263348827; Eh
	20-May-2022	Transition_state_–_TS4	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311++G(D,P)	-867.258409831; Eh
	20-May-2022	Pre-reactive_complex_–_TS10_(int2’)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-1041.81127498; Eh
	20-May-2022	Post-reactive_complex_–_TS10_(int3)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-1041.82921096; Eh

Results 281-290 of 764 (Search time: 0.001 seconds).