ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
...
67
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Mar-2021	M0	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1415.66992718; Eh
	6-Mar-2021	M-TS4-5	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1494.23303556; Eh
	6-Mar-2021	N-TS0-1	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1494.24935431; Eh
	6-Mar-2021	N0	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1494.27723262; Eh
	6-Mar-2021	N3	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1494.28561595; Eh
	6-Mar-2021	N-TS0-1-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1495.43281357; Eh
	6-Mar-2021	N0_-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1495.45321742; Eh
	6-Mar-2021	N0-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1495.44940369; Eh
	6-Mar-2021	N1-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1495.48241248; Eh
	6-Mar-2021	N5-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1495.46742261; Eh

Results 21-30 of 665 (Search time: 0.003 seconds).