ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Apr-2024	nitrobenzene	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-435.61881627; Eh
31-Jan-2024	/Opt C4PLi_opt_augccpvtz	Skjelstad, Bastian Bjerkem	Orca; 5.0.3; RELEASE	Geometry optimization	UKS	aug-cc-pVTZ	-1000.44729500; Eh
31-Jan-2024	/Opt C3PLi_opt_augccpvtz	Skjelstad, Bastian Bjerkem	Orca; 5.0.3; RELEASE	Geometry optimization	UKS	aug-cc-pVTZ	-752.17588436; Eh
31-Jan-2024	/Opt C3PLi_opt_def2tzvp	Skjelstad, Bastian Bjerkem	Orca; 5.0.3; RELEASE	Geometry optimization	UKS	def2-TZVP	-752.18307097; Eh
31-Jan-2024	/Opt C4PLi_opt_def2tzvp	Skjelstad, Bastian Bjerkem	Orca; 5.0.3; RELEASE	Geometry optimization	UKS	def2-TZVP	-1000.45653067; Eh
31-Mar-2024	(Toluene)K(NTMS2)2ZnCH2Ph-1e	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-4662.16384758; Eh
31-Mar-2024	(Toluene)K(NTMS2)2ZnCH2Ph	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-4662.38245724; Eh
31-Mar-2024	nitrobenzene_protonated-2e	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-434.66388760; Eh
31-Mar-2024	chloroimidazopyrazine-1e	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-853.80227373; Eh
31-Mar-2024	chloroimidazopyrazine+2e	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-853.87663658; Eh

Results 84741-84750 of 84799 (Search time: 0.067 seconds).