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

Search

previous
1
...
1875
1876
1877
1878
1879
1880
1881
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	ss-AgIr-2011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-210.42302614; eV
	27-Jun-2023	SP_E-A4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2362098; Eh
	28-Nov-2017	ol-RuIr-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-432.11889310; eV
	30-Jul-2020	AC_freq_TS_CH3Br_form	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-701.73618477; eV
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts A_N_W_W_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-712.235266816; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts A_N_N_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-773.130678528; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts A_N_W_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-635.788346306; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts N_N_W_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-504.004219595; Eh
	28-Nov-2017	ss-PdAg-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-222.88356822; eV
	2-Aug-2018	MDsnap_trimer2_2060	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.44414311; eV

Results 18771-18780 of 104510 (Search time: 0.011 seconds).