ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
...
47
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Mar-2021	/SP_PBEPBE_GD3MBJ_CHCl3 M75	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	GENECP	-2250.11329544; Eh
	17-Mar-2021	/GeomOpt_wB97XD M81	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-1811.1514108; Eh
	17-Mar-2021	/GeomOpt_wB97XD M79	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-2059.3867576; Eh
	17-Mar-2021	/SP_PBEPBE_GD3MBJ_CHCl3 M76	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	GENECP	-2250.11062974; Eh
	17-Mar-2021	/GeomOpt_wB97XD M80	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-2059.3815718; 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 M77	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	GENECP	-2001.98565845; 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 M83	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	GENECP	-2058.52764434; Eh
	17-Mar-2021	/SP_PBEPBE_GD3MBJ_CHCl3 M80	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	GENECP	-2058.52225682; Eh

Results 1-10 of 462 (Search time: 0.002 seconds).