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

Search

previous
1
...
1069
1070
1071
1072
1073
1074
1075
...
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/Dimer/CC CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.93615181; 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/Zoom/Guess_Modified Guess_Modified	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1838.26110865; 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	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Carbonate Carbonate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2142.21463429; Eh
	1-Dec-2017	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/CC CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.94171285; Eh
	1-Dec-2017	/Extra_Calculations/tBu_Ligand/Dimer_tBu Dimer_tBu	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-4555.26437360; Eh
	1-Dec-2017	/Extra_Calculations/O_Al_BondAnalysis/THF THF	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1802.45844104; Eh
	1-Dec-2017	/Extra_Calculations/Dimer/Carbonate_2 Carbonate_2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.90848808; Eh
	1-Dec-2017	/Extra_Calculations/Dimer/Alkoxide Alkoxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3408.32834581; Eh

Results 10711-10720 of 104079 (Search time: 0.009 seconds).