ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Mar-2021	A6_-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1418.04019925; Eh
6-Mar-2021	M0_-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1416.83333442; Eh
6-Mar-2021	M1-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1416.85307912; Eh
6-Mar-2021	M-TS4_-5-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1416.79753305; Eh
6-Mar-2021	N-TS2-3	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1494.22677181; Eh
6-Mar-2021	N2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1494.25682323; Eh
6-Mar-2021	A-TS0-1	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1416.80293022; Eh
6-Mar-2021	A-TS1_-2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1416.81777902; Eh
6-Mar-2021	A1_	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1416.83569158; Eh
6-Mar-2021	A1	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1416.84616664; Eh

Results 31-40 of 664 (Search time: 0.001 seconds).