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

Search

previous
1
...
106
107
108
109
110
111
112
...
171
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/Water TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.360395648; Eh
	18-Feb-2021	/Water Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.530285460; Eh
	18-Feb-2021	/Water TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.511807231; Eh
	18-Feb-2021	/Water tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.677925107; Eh
	18-Feb-2021	/Water CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.572915134; Eh
	18-Feb-2021	/Mechanism_Details/Pyridine_Based Or_Ester	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.535536841; Eh
	18-Feb-2021	/Mechanism_Details/Pyridine_Based HC_PyH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.519018688; Eh
	18-Feb-2021	/Mechanism_Details/Alt_Pathways Adduct_Water_Dimer	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-575.149012857; Eh
	18-Feb-2021	/Mechanism_Details/Alt_Pathways TS_Water_Dimer	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-575.120178067; Eh
	18-Feb-2021	/Mechanism_Details/Alt_Pathways TS_Water_Mono	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-498.666521093; Eh

Results 1081-1090 of 1702 (Search time: 0.002 seconds).