ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
2
3
4
5
6
7
8
...
63
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Feb-2021	/SP_PBEPBE_GD3MBJ_CHCl3 M34	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UPBEPBE	GENECP	-3879.05052058; Eh
	17-Mar-2021	/SP_PBEPBE_GD3MBJ_CHCl3 M78	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	GENECP	-2001.98512090; Eh
	17-Mar-2021	/SP_PBEPBE_GD3MBJ_CHCl3 M81	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	GENECP	-1810.40488505; Eh
	17-Mar-2021	/SP_PBEPBE_GD3MBJ_CHCl3 M86	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	GENECP	-1810.39830136; Eh
	17-Mar-2021	/GeomOpt_wB97XD M78	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	GEN	-2002.83226469; Eh
	17-Mar-2021	/GeomOpt_wB97XD M86	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-1811.1231596; Eh
	17-Mar-2021	/GeomOpt_wB97XD M87	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	GEN	-1922.25408449; Eh
	17-Mar-2021	/GeomOpt_wB97XD M89	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-1673.9949213; Eh
	28-Feb-2021	/SP_PBEPBE_GD3MBJ_CHCl3 ethylene	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	GEN	-78.5080409231; Eh
	28-Feb-2021	/SP_PBEPBE_GD3MBJ_CHCl3 M10	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	GENECP	-3957.59472954; Eh

Results 41-50 of 630 (Search time: 0.001 seconds).