ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
...
32
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	/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 M80	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-2059.3815718; Eh
	9-Nov-2019	sample_input	Mukherjee, Madhubani	Orca; 4.0; CURRENT	Single point	RHF; HFFRAGMENTINTERACTION	-	-18158.43963682; Eh
	14-Nov-2019	3_layer_IP	Mukherjee, Madhubani	Orca; 4.0; CURRENT	Single point	RHF; HFFRAGMENTINTERACTION	-	-18158.43963682; Eh
	17-Mar-2021	/GeomOpt_wB97XD M88	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-1922.2078013; Eh
	17-Mar-2021	/GeomOpt_wB97XD M77	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-2002.8302739; Eh
	17-Mar-2021	/GeomOpt_wB97XD M90	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-1673.9787324; Eh
	9-Nov-2019	3_layer_IP	Mukherjee, Madhubani	Orca; 4.0; CURRENT	Single point	RHF; HFFRAGMENTINTERACTION	-	-18158.43963682; Eh
	14-Nov-2019	IP_files	Mukherjee, Madhubani	Orca; 4.0; CURRENT	Single point	RHF; HFFRAGMENTINTERACTION	-	-18158.43963682; Eh

Results 1-10 of 316 (Search time: 0.002 seconds).