ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
7
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2021	/new_complexes Complex_23_H2	Ortuño Maqueda, Manuel Angel	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-3546.35366558; Eh
	30-Jun-2021	/new_complexes Complex_23_H	Ortuño Maqueda, Manuel Angel	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-3546.04783790; Eh
	30-Jun-2021	/new_complexes Complex_22_H	Ortuño Maqueda, Manuel Angel	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-3582.94720947; Eh
	30-Jun-2021	/solvent H2O_n=1	Ortuño Maqueda, Manuel Angel	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G(D,P) 6-31+G(D) GEN	-76.3967261711; Eh
	30-Jun-2021	/solvent H3O+_n=4	Ortuño Maqueda, Manuel Angel	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G(D,P) 6-31+G(D) GEN	-305.991608730; Eh
	30-Jun-2021	/solvent H3O+_n=3	Ortuño Maqueda, Manuel Angel	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G(D,P) 6-31+G(D) GEN	-229.561560934; Eh
	30-Jun-2021	/solvent H2O_n=4	Ortuño Maqueda, Manuel Angel	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G(D,P) 6-31+G(D) GEN	-305.636630694; Eh
	30-Jun-2021	/solvent THF_n=2	Ortuño Maqueda, Manuel Angel	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G(D,P) 6-31+G(D) 6-31G(D) GEN	-464.598695721; Eh
	30-Jun-2021	/solvent THFH+_n=1	Ortuño Maqueda, Manuel Angel	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G(D,P) 6-31+G(D) 6-31G(D) GEN	-232.621487672; Eh
	30-Jun-2021	/solvent THF_n=1	Ortuño Maqueda, Manuel Angel	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G(D,P) 6-31+G(D) 6-31G(D) GEN	-232.295275899; Eh

Results 31-40 of 65 (Search time: 0.001 seconds).