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

Search

previous
1
...
2616
2617
2618
2619
2620
2621
2622
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-nch33_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-368.939676457; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-br_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-207.750422659; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-f_6311+Gd_ch2cl2-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-314.340664353; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-sch2ch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-573.474050186; Eh
	27-Jun-2023	Z-C2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1556.32365817; Eh
	4-Sep-2023	TSR2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-908.803847027; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-cn_6311+Gd_ch2cl2-feq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-C(CH3)2-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-456.96536237; eV
	18-Feb-2021	/Water TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.360395648; Eh
	18-Feb-2021	/Water Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.530285460; Eh

Results 26181-26190 of 103928 (Search time: 0.015 seconds).