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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Jul-2015	radicalP4_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.939996404; Eh
14-Jul-2015	radicalP7_4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-236.227224428; Eh
14-Jul-2015	radicalP4_1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.940628492; Eh
14-Jul-2015	radicalP7_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-236.226606168; Eh
14-Jul-2015	radicalP7_1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-236.227237274; Eh
14-Jul-2015	radicalP8_6	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.940881629; Eh
14-Jul-2015	rS2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-157.661311439; Eh
14-Jul-2015	rS3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.945815632; Eh
14-Jul-2015	radicalP8_5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.942032075; Eh
14-Jul-2015	rS4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-236.230272020; Eh
14-Jul-2015	rS1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-118.377457733; Eh
14-Jul-2015	rS5_1a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.946762922; Eh
14-Jul-2015	radicalP8_4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.941573663; Eh
31-Jul-2015	/CCSD_T/Butylamine/Water_Catalyzed/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-744.094646879; Eh
31-Jul-2015	/CCSD_T/Butylamine/Water_Catalyzed/AD AD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-744.181385474; Eh
31-Jul-2015	/CCSD_T/Butylamine/Water_Catalyzed/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-744.197399010; Eh
31-Jul-2015	/CCSD_T/Butylamine/Reactants/Butylamine Bu-Amine	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-212.382774065; Eh
31-Jul-2015	/CCSD_T/Butylamine/Reactants/Carbonate Carbonate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-379.678855831; Eh
31-Jul-2015	/CCSD_T/Butylamine/Reactants/TBD TBD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-436.106369903; Eh
31-Jul-2015	/CCSD_T/Butylamine/Reactants/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-76.0536579580; Eh

Showing results 41 to 60 of 63196 < previous next >