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

Search

previous
1
...
1801
1802
1803
1804
1805
1806
1807
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Feb-2019	Ph-rad	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	6-31+G(d,p)	-231.388259783; Eh
	5-Feb-2019	DMF	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G(d,p)	-248.371944771; Eh
	5-Feb-2019	I5-Cu	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-1026.19976515; Eh
	5-Feb-2019	I4-Cu	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-783.341498271; Eh
	5-Feb-2019	I2-Cu	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-1115.49361201; Eh
	5-Feb-2019	I1-Cu	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-872.633539905; Eh
	5-Feb-2019	I3-Cu	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-546.547210628; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts A_N_N_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-772.475607265; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts A_N_W_W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-711.668160159; Eh
	30-Jul-2020	rol3_BrCH2-Pt-Br	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-655.41808700; eV

Results 18031-18040 of 104512 (Search time: 0.011 seconds).