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

Search

previous
1
...
1040
1041
1042
1043
1044
1045
1046
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_Insertion TS_Insertion	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.87868187; Eh
	1-Dec-2017	/Mechanisms/Side_Intermediates/TS_CC_FreeAlk TS_CC_FreeAlk	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.82625673; Eh
	1-Dec-2017	/Mechanisms/Side_Intermediates/TS_CC_Down_OH TS_CC_Down_OH	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.85523115; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC Scan_CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-2026.44086473; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate/Scan_FC_FAIL Scan_FC_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.37282394; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS/TZDP/Before Before	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.89249651; Eh
	1-Dec-2017	/Mechanisms/Side_Intermediates/HCarb_HBond_Ligand/Scan_CC Scan_CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.47240179; Eh
	1-Dec-2017	/Mechanisms/Side_Intermediates/Carb_HBond_HL_OEp Carb_HBond_HL_OEp	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.44913897; Eh
	1-Dec-2017	/Mechanisms/Side_Intermediates/TS_CC_Down_OH/From_Frozen From_Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.40409937; Eh
	1-Dec-2017	/Mechanisms/Side_Intermediates/Carb_Free_NoH/Scan_CC Scan_CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.83766758; Eh

Results 10421-10430 of 104079 (Search time: 0.008 seconds).