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

Search

previous
1
...
1023
1024
1025
1026
1027
1028
1029
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/cis2butene/Pd/111/9H C4H8	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-325.65456625; eV
	22-May-2018	/1-phenylphospholane_oxide_+_HSiPh3_in_toluene HSiPh3	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-985.021479610; Eh
	2-Aug-2018	MDsnap_trimer1_4960	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.47290751; eV
	24-Feb-2020	/SupportingStructures/Benchmark/m062x TS2WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-31+G(D,P)	-711.975998603; Eh
	8-May-2017	Cu-4-23	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	-	-	-162.59593503; eV
	8-May-2017	Ru-5-41	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-342.33227015; eV
	8-May-2017	Pd-5-12	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-278.31309070; eV
	8-May-2017	Cu-4-46	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-161.44538752; eV
	8-May-2017	Ru-9-22	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-331.96446202; eV
	22-May-2018	Phenylphospholane_oxide_Toluene_373K	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-805.491774221; Eh

Results 10251-10260 of 104079 (Search time: 0.008 seconds).