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

Search

previous
1
2
3
4
...
9
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-May-2021	/benchmarking/B3LYP_D3BJ_6_311+Gdp dppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-3259.4997062; Eh
	30-May-2021	/benchmarking/B3LYP_D3_6_311+G2d2p NiCODdppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(2D,2P)	-5080.0054174; Eh
	30-May-2021	/benchmarking/B3LYP_D3_6_311+G2d2p COD	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(2D,2P)	-312.1550359; Eh
	30-May-2021	/benchmarking/B3LYP_6_311+G2d2p COD	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(2D,2P)	-312.1393201; Eh
	30-May-2021	/benchmarking/B3LYP_D3BJ_6_311+Gdp Nidppf2	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-8027.4468956; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/TS_3c_Nidppf_PhCH2CH2I G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5089.5262312; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/Ni_CH2CH2Ph_Br_dppf G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-7652.3466178; Eh
	25-Aug-2020	/Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-7652.2816457; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/Ni_dppf_ICH2CH2Ph G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5089.5405705; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/COD G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-312.1423911; Eh

Results 1-10 of 86 (Search time: 0.002 seconds).