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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-May-2022	Oxo-carbonate_from_butanol	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-692.812595913; Eh
	20-May-2022	Pre-reactive_complex_–_TS1	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.313340290; Eh
	20-May-2022	Propylamine	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-174.486149169; Eh
	20-May-2022	Post-reactive_complex_–_TS6_(int3)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.323564487; Eh
	20-May-2022	Pre-reactive_complex_–_TS5_(int2)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.309947047; Eh
	20-May-2022	Pre-reactive_complex_–_TS7_(int3)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.320823658; Eh
	20-May-2022	Pre-reactive_complex_–_TS6_(int2)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.309407199; Eh
	20-May-2022	Post-reactive_complex_–_TS5_(2)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.330127362; Eh
	20-May-2022	Transition_state_–_TS5	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311++G(D,P)	-867.253321669; Eh
	20-May-2022	Transition_state_–_TS6	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311++G(D,P)	-867.234847344; Eh

Results 301-310 of 885 (Search time: 0.002 seconds).