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

Search

previous
1
...
12
13
14
15
16
17
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/M06_2X_Tests/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-188.572151701; Eh
	1-Dec-2017	/Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess/Opt_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1838.26681706; Eh
	1-Dec-2017	/Extra_Calculations/Dimer/Carbonate/Frozen Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-3596.85638493; 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/M06_2X_Tests/Al Al	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1569.85395513; Eh
	1-Dec-2017	/Extra_Calculations/IC_Isomerization/Zoom/Guess_FromScan Guess_FromScan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1838.32380822; Eh
	1-Dec-2017	/Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess Guess	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-1838.19161356; Eh
	1-Dec-2017	/Extra_Calculations/IC_Isomerization/Zoom/Guess_Modified Guess_Modified	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1838.26110865; Eh
	1-Dec-2017	/Extra_Calculations/NBO/Alkoxide Alkoxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-1838.30245366; Eh
	1-Dec-2017	/Extra_Calculations/NBO/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-1838.32464845; Eh

Results 141-150 of 169 (Search time: 0.002 seconds).