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

Search

previous
1
...
1022
1023
1024
1025
1026
1027
1028
...
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/OH_Insertion/Monometallic/OH_Insertion_Water_SN2/TS_H TS_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-1838.29661338; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/TS_FC TS_FC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.84897705; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC2/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.12820477; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_H Scan_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.30191868; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC_OH Scan_FC_OH	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.83161781; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC2 Scan_FC2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.15667184; Eh
	8-May-2017	Ru-8-07	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-355.15114672; eV
	8-May-2017	Pd-5-24	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-278.51076386; eV
	8-May-2017	Ru-1-02	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-370.66166174; eV
	8-May-2017	Cu-9-13	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-142.95857832; eV

Results 10241-10250 of 104079 (Search time: 0.008 seconds).