ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Sep-2017	000159065	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-808.424363084; Eh
17-Oct-2017	000190823	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-535.384001710; Eh
1-Sep-2017	000159055	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-465.253700202; Eh
1-Sep-2017	000159096	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-481.255829623; Eh
27-Mar-2025	pyriminobac-methyl_E_CONF68_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1274.91792400; Eh
1-Sep-2017	000159296	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2096.73892495; Eh
1-Sep-2017	000159049	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2255.44241900; Eh
1-Sep-2017	000159046	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1504.23050272; Eh
1-Sep-2017	000159061	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1798.74734452; Eh
1-Sep-2017	000159043	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-925.827971055; Eh

Results 1331-1340 of 397850 (Search time: 0.007 seconds).