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

Search

previous
1
...
2068
2069
2070
2071
2072
2073
2074
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom136_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9619058; Eh
	18-Jun-2024	/Transition_states/Pt/111 2121-2112+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	7-Mar-2024	TSbC6transoid	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1791.63435806; Eh
	7-Mar-2024	TSbD6	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1371.35143268; Eh
	30-May-2021	/benchmarking/M06_6_311+Gdp TS_bH_elim	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-7650.5321124; Eh
	30-May-2021	/benchmarking/M06_6_311+Gdp NiBrHdppfstyrene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-7650.5476671; Eh
	30-May-2021	/benchmarking/M06_L_6_311+Gdp NiCODdppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06L	6-311+G(D,P) GENECP	-5079.4442797; Eh
	30-May-2021	/benchmarking/M06_L_6_311+Gdp Nidppf2	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06L	6-311+G(D,P) GENECP	-8026.4533814; Eh
	30-May-2021	/benchmarking/M06_D3_6_311+Gdp dppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-3258.1495041; Eh
	30-May-2021	/benchmarking/M06_L_6_311+Gdp dppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06L	6-311+G(D,P) GENECP	-3259.0574076; Eh

Results 20701-20710 of 103542 (Search time: 0.012 seconds).