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

Search

previous
1
...
158
159
160
161
162
163
164
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Feb-2019	Pd3Ac6	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-273.04297484; eV
	11-Feb-2019	hyd_mono_1	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1914.03831201; eV
	11-Feb-2019	hyd_dimer_ts2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1917.43961976; eV
	11-Feb-2019	h-terc-ol	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-88.37941829; eV
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts A_N_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-558.877023574; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts N_N_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-427.186219813; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts A_W_W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-498.060978462; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts N_W_W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-366.380695398; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts W_W_W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-229.167793209; Eh
	11-Feb-2019	suzuki_dimer_b	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1987.49834548; eV

Results 1601-1610 of 104079 (Search time: 0.004 seconds).