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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	small_basis_D-5-Cl_NiIPhen2_ClPh	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2237.88504362; Eh
	30-Aug-2018	small_basis_PhH_benzene_gecp	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-232.256361877; Eh
	8-Nov-2018	/water/complexes aq-nh3nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-337.3924936; Eh
	2-Aug-2018	MDsnap_mono_3100	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.46788016; eV
	21-Sep-2018	/2butyne/Pd/111/8H C4H6	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-327.34579149; eV
	30-Aug-2018	small_basis_TS-D-5-6-Cl_NiIPhen2_oss_ClPh_t_ts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G*	-2237.87328143; Eh
	30-Aug-2018	small_basis_B-4-I_NiIPhIMes2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2261.02616171; Eh
	30-Aug-2018	small_basis_B-2-Br_NiIMes2_PhBr_OATS_fromCl_ts_ircrev_0p5	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2262.71531935; Eh
	30-Aug-2018	small_basis_B-5-Cl_NiIMes2_ClPh_fromBr_t_ossts_ircrev_t_opt	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-2709.75023475; Eh
	8-Nov-2018	/water/complexes aq-nh3niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-570.6790551; Eh

Results 25891-25900 of 104508 (Search time: 0.016 seconds).