ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Dec-2021	propiconazole_RR_CONF101_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03623906; Eh
21-Dec-2021	propiconazole_RR_CONF104_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03622148; Eh
21-Dec-2021	propiconazole_RR_CONF10_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03266267; Eh
17-Jan-2023	pretilachlor_CONF523_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1328.99912242; Eh
17-Apr-2018	000294613	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-935.835745328; Eh
21-Dec-2021	propiconazole_RR_CONF119_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03518196; Eh
21-Dec-2021	propiconazole_RR_CONF120_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03357512; Eh
21-Dec-2021	propiconazole_RR_CONF12_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03183586; Eh
25-Apr-2023	carfentrazone-ethyl_CONF169_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2190.09223891; Eh
27-Sep-2022	metyltetraprole_CONF132_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1673.49719160; Eh

Results 194661-194670 of 319344 (Search time: 0.137 seconds).