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

Search

previous
1
...
2914
2915
2916
2917
2918
2919
2920
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/R_PhBpin mmCF3-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1159.76184362; Eh
	23-Sep-2022	/R_PhBpin mmF-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-684.150686899; Eh
	23-Sep-2022	/R_PhBpin mtBu-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-642.955037791; Eh
	23-Sep-2022	/R_PhBpin mMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-525.006468203; Eh
	23-Sep-2022	/R_PhBpin mmMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-564.326817595; Eh
	30-Jun-2023	Ni-3xN6-Ni-3xN6-4.26_04	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.79184611; eV
	23-Sep-2022	/R_PhBpin pCOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-638.341672321; Eh
	23-Sep-2022	/R_PhBpin pMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-525.007030655; Eh
	23-Sep-2022	/R_PhBpin pF-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-584.919774321; Eh
	23-Sep-2022	/cm5 mmCF3_Bpin	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-1160.1358467; Eh

Results 29161-29170 of 103542 (Search time: 0.017 seconds).