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

Search

previous
1
...
2975
2976
2977
2978
2979
2980
2981
...
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 pCl-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-945.282638842; Eh
	23-Sep-2022	/R_PhBpin pCN-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-577.932370557; Eh
	23-Sep-2022	/cm5 mCl_Bpin	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-945.4550726; Eh
	23-Sep-2022	/cm5 mmF_Bpin	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-684.3662576; Eh
	23-Sep-2022	/cm5 mCOMe_Bpin	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-638.5317148; Eh
	23-Sep-2022	/cm5 mCN_Bpin	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-578.101704; Eh
	23-Sep-2022	/cm5 mClPhI	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-987.1493183; Eh
	23-Sep-2022	/cm5 mCNPhI	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-619.7956119; Eh
	23-Sep-2022	/cm5 mMePhI	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-566.8554749; Eh
	25-Jun-2024	/Intermediates/Ni/110 C4H10N2_11	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-461.23123971; eV

Results 29771-29780 of 103542 (Search time: 0.017 seconds).