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

Search

previous
1
...
2923
2924
2925
2926
2927
2928
2929
...
10196
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Apr-2023	31_Int1ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-6284.75372935; Eh
	28-Apr-2023	10_Int6-C_S_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-5980.40689540; Eh
	28-Apr-2023	34_Int3ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-6284.75016391; Eh
	28-Apr-2023	32_TS12ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDD GEN	-6284.71844569; Eh
	28-Apr-2023	12_Int6-C_S_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-5980.43860459; Eh
	28-Apr-2023	11_TS56-C_S_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDD GEN	-5980.39671785; Eh
	28-Apr-2023	08_TS45-C_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-3387.93449257; Eh
	28-Apr-2023	09_Int5-C_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-3387.94235858; Eh
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P0/Os_tr_C4P1_C5P0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-655.21129316; eV
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P0/Cu_tr_C4P1_C5P0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-651.36078273; eV

Results 29251-29260 of 101953 (Search time: 0.017 seconds).