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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	large_basis_TS-B-5-6-Br_NiIMes2_ossts_PhBr_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2263.26214208; Eh
	30-Aug-2018	large_basis_TS-A-5-6-I_NiITMe2_IPh_ossts_t_ts_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-1179.66802572; Eh
	30-Aug-2018	large_basis_B-5-Br_NiIMes2_BrPh_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2263.28686329; Eh
	30-Aug-2018	large_basis_Phrad_Phrad_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-231.634154727; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS28_S29 TSS28-S29_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1394.8517558; Eh
	30-Aug-2018	large_basis_THF_THF_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-232.533030898; Eh
	2-Aug-2018	MDsnap_mono_1460	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.52474799; eV
	2-Aug-2018	MDsnap_mono_1840	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.46123777; eV
	6-Aug-2020	/freq/gasses CH3F	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-23.97163700; eV
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-CO-075-ML-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-167.93620543; eV

Results 12461-12470 of 104589 (Search time: 0.009 seconds).