ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	20-May-2022	Post-reactive_complex_–_TS9_(int2’)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-1041.80425467; Eh
	20-May-2022	Post-reactive_complex_–_TS7_(int4)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.300260054; Eh
	20-May-2022	Pre-reactive_complex_–_TS9_(int2)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-1041.81598258; Eh
	20-May-2022	Pre-reactive_complex_–_TS8_(int4)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.297802925; Eh
	20-May-2022	Post-reactive_complex_–_TS8_(3)	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311++G(D,P)	-867.307582528; Eh
	20-May-2022	Transition_state_–_TS9	Habets, Thomas	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311++G(D,P)	-1041.77449978; Eh

Results 1-10 of 39 (Search time: 0.0 seconds).