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

Search

previous
1
...
2093
2094
2095
2096
2097
2098
2099
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-5538.344538; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-5538.3655393; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/TS_3c_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5538.3521473; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/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	-7652.2820627; 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
	19-May-2020	AcIm	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-378.857579692; Eh
	15-Jan-2020	/ADF/Expansion_Dataset/UO2_OH_xH2O/UO2_4H2O UO2_4H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	19-May-2020	5MCC-O-2_(with_TBD-H(+)_and_AcIm)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1776.02135116; Eh
	19-May-2020	5MCC-OAc_(with_TBD_and_Im-H)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1776.02885944; Eh
	19-May-2020	5MCC-Int2_(and_TBD-H(+))	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1776.00730607; Eh

Results 20951-20960 of 103542 (Search time: 0.012 seconds).