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

Search

previous
1
...
1126
1127
1128
1129
1130
1131
1132
...
10460
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Feb-2018	H2	Ortuño, Manuel	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-6.76670032; eV
	26-Oct-2017	/Other_Phosphines TS-4-5-I_T-PPh3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-3522.18625046; Eh
	26-Oct-2017	/Other_Phosphines NiPMePh2-3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2703.69784947; Eh
	26-Oct-2017	/Other_Phosphines 3-I-PMe2Ph	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1718.51055427; Eh
	26-Oct-2017	/Other_Phosphines NiPMePh2-4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-3548.50365790; Eh
	26-Oct-2017	/Toluene TS-4-5-I_T-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1796.02642847; Eh
	26-Oct-2017	/Toluene TS-4-5-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1796.04305854; Eh
	26-Oct-2017	/Toluene NiPMe3-2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1091.70878163; Eh
	26-Oct-2017	/Toluene Phrad	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-231.634469524; Eh
	20-Feb-2018	Alkene	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	-	-	-101.16092954; eV

Results 11281-11290 of 104592 (Search time: 0.008 seconds).