ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Feb-2026	/Stoichiometric_Na INa	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1482.63501214156918; Eh
	20-Feb-2026	/Stoichiometric_Li IIITSLi	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-918.66904287867203; Eh
	20-Feb-2026	/Stoichiometric_Li IIILi	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-918.70707799485342; Eh
	20-Feb-2026	/Stoichiometric_Li IILi	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.89306113795669; Eh
	20-Feb-2026	/Stoichiometric_Li ILi	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.89187425389923; Eh
	20-Feb-2026	/Stoichiometric_Li I	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-918.72007282507764; Eh
	20-Feb-2026	/Stoichiometric_Li ITSLi	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Single point	DFT	def2-TZVP	-1327.84882209752368; Eh
	23-Feb-2026	MnII-L2_2 complex opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-8153.49068843077293; Eh
	26-Feb-2026	RUFO-P1	Kirk, Alicia	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	DUMMY	-4483.60078159; Eh
	26-Feb-2026	RUFO-TS6	Kirk, Alicia	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	DUMMY	-4483.54877142; Eh

Results 383061-383070 of 397867 (Search time: 0.23 seconds).