ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
5
6
7
8
9
10
11
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene 9	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	LANL2MB LANL2DZ	-1402.3935813; Eh
	11-Dec-2023	/GeomOpt_OLYP_def2TZVPP As2	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-3411.1285292; Eh
	11-Dec-2023	/GeomOpt_OLYP_def2TZVPP H3	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-1281.1095088; Eh
	11-Dec-2023	/GeomOpt_OLYP_def2TZVPP CO	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-1168.2489202; Eh
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene P8	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	LANL2MB LANL2DZ	-864.3362883; Eh
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene_def2TZVPP H3	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-1281.1339222; Eh
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene_def2TZVPP CO	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-1168.2616017; Eh
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene_def2TZVPP P4	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-1751.812544; Eh
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene_def2TZVPP P16	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-1695.9481219; Eh
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene_def2TZVPP NC1	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-1418.7144365; Eh

Results 71-80 of 101 (Search time: 0.002 seconds).