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

Search

previous
1
...
5955
5956
5957
5958
5959
5960
5961
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2973-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1401.91273965; eV
	18-Feb-2021	/ORCA_DLPNO/Acetone Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76570990; Eh
	29-Jul-2021	i210101+i121102-i33110d+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-165.91922208; eV
	29-Jul-2021	i210101+i120101-i330104+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-160.56531688; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-nh2_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-494.771331471; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-oTs-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1085.95216321; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-651.247343368; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-589.811222543; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-oh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-266.813510844; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-290.878559793; Eh

Results 59571-59580 of 104126 (Search time: 0.041 seconds).