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

Search

previous
1
...
1831
1832
1833
1834
1835
1836
1837
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC TSdiss_MC1_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1332.06291565; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC MC1diss+DMC_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1735.81020823; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC BC_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1650.61098904; eV
	28-May-2022	/Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CO-Ba2+	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-396.11471648; eV
	11-Apr-2021	/N_sulfonylguanidine n4-i2-mix	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1631.29973025; Eh
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC BC_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1371.80279464; eV
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points Dprime_syn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3101.1579712; Eh
	27-Jun-2023	tsE-F3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1818.99663376; Eh
	30-Sep-2021	/Water/TS_water ch3cf3-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-492.868901498; Eh
	31-Jul-2023	/M_P_SACs/M_tr_C4P0_C5P1/Pd_tr_C4P0_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-650.30063522; eV

Results 18331-18340 of 104512 (Search time: 0.011 seconds).