ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
1067
1068
1069
1070
1071
1072
1073
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Extra_Calculations/IC_Isomerization/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.32247863; Eh
	1-Dec-2017	/Extra_Calculations/M06_2X_Tests/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-76.4198168837; Eh
	1-Dec-2017	/Extra_Calculations/M06_2X_Tests/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-188.572151701; Eh
	1-Dec-2017	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_CC/Alter Alter	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	-	-	-2141.64545270; Eh
	1-Dec-2017	/Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess/Frozen_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.31011635; Eh
	1-Dec-2017	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_Insertion/Guess Guess	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2141.70265090; Eh
	1-Dec-2017	/Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom Zoom_Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.32241806; Eh
	1-Dec-2017	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/TS_Isom TS_Isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2142.20540333; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Al_OH2 Al_OH2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-1646.43417906; Eh
	1-Dec-2017	/Extra_Calculations/Dimer/Carbonate Carbonate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.91475031; Eh

Results 10691-10700 of 104079 (Search time: 0.009 seconds).