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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jan-2022	/protodemetalation/opt/Single_Points TS3_syn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3928.4738605; Eh
	30-Aug-2018	small_basis_TS-B-5-6-Cl_NiIMes2_ClPh_fromBr_t_ossts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G*	-2709.73872063; Eh
	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_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_B-1_NiIMes2_r	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2017.88811766; 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-nhccunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-593.0676932; Eh
	2-Aug-2018	MDsnap_mono_2620	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.40109122; eV
	2-Aug-2018	MDsnap_mono_3540	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.83926218; eV
	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

Results 12281-12290 of 104589 (Search time: 0.01 seconds).