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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_IPhen_IPhen	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(d)	-688.305264293; Eh
	30-Aug-2018	small_basis_IXy_IXy	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-845.585803408; Eh
	13-Apr-2023	/outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-OH-H-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-359.21173627; eV
	30-Aug-2018	small_basis_B-5-Br_NiIMes2_BrPh_t_sp_scanCBr_s27_t_ts_ircfwd_t_o	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-2262.73336938; Eh
	30-Aug-2018	small_basis_A-5-I_NiITMe2IPh	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1179.39175512; Eh
	2-Aug-2018	MDsnap_mono_4520	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2214.97462253; eV
	13-Apr-2023	/outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-OH-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-358.71657466; eV
	30-Aug-2018	small_basis_A-3-I_cis-NiIPhITMe2_sqp	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1179.48232297; Eh
	30-Aug-2018	small_basis_PhBr_PhBr_g	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-244.832457648; Eh
	30-Aug-2018	small_basis_THF_THF_g	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-232.459004827; Eh

Results 25831-25840 of 104508 (Search time: 0.016 seconds).