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

Search

previous
1
...
5825
5826
5827
5828
5829
5830
5831
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i222105+i131102-i353106+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-187.18317681; eV
	29-Jul-2021	i230102+i121101-i351105+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-175.42772086; eV
	29-Jul-2021	i230102+i111101-i341105+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-172.03817744; eV
	29-Jul-2021	i230101+i130101-i360104+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-172.54381155; eV
	6-Feb-2025	/KSnI3_Pm3m OPT	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-14.72776128; eV
	18-Feb-2021	/Chloroform CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.574771136; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nch33 ch3nch33-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-311+G(D)	-446.071535538; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nch33 ch3nch33-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-691.902155745; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nch33 ch3nch33-nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-270.357986099; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nch33 ch3nch33-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-652.576157265; Eh

Results 58271-58280 of 104126 (Search time: 0.033 seconds).