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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
17-Mar-2021	/GeomOpt_wB97XD M79	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-2059.3867576; Eh
9-Nov-2019	sample_input	Mukherjee, Madhubani	Orca; 4.0; CURRENT	Single point	RHF; HFFRAGMENTINTERACTION	-	-18158.43963682; Eh
9-Nov-2019	IP_input_and_output	Mukherjee, Madhubani	Orca; 4.0; CURRENT	Single point	RHF; HFFRAGMENTINTERACTION	-	-18158.43963682; Eh
9-Nov-2019	3_layer_IP	Mukherjee, Madhubani	Orca; 4.0; CURRENT	Single point	RHF; HFFRAGMENTINTERACTION	-	-18158.43963682; Eh
11-Nov-2019	Final_3_layer_IP_files	Mukherjee, Madhubani	Orca; 4.0; CURRENT	Single point	RHF; HFFRAGMENTINTERACTION	-	-18158.43963682; Eh
9-Nov-2019	sample_input_and_output	Mukherjee, Madhubani	Orca; 4.0; CURRENT	Single point	RHF; HFFRAGMENTINTERACTION	-	-18158.43963682; Eh
11-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

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