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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Oct-2019	gas_sp2_add_pdph32_c_cis_M06	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3616.90930318; Eh
	9-Nov-2018	/vacuum/metal_frag rhh2o5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-491.481478846; Eh
	9-Nov-2018	/vacuum/metal_frag agnhcb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-373.014871656; Eh
	9-Nov-2018	/vacuum/metal_frag mosh3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1264.33967228; Eh
	9-Nov-2018	/vacuum/ligands nh2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-55.8994082090; Eh
	9-Nov-2018	/vacuum/ligands ohb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-75.7953702017; Eh
	3-Oct-2019	gas_sp2_ts_pdpf32_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
	3-Oct-2019	gas_sp2_add_pdph32_c_cis_B3LYPb	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) SDD GEN	-3617.34987439; Eh
	30-Sep-2021	/Water/TS_water ch3f-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1101.56247151; Eh
	9-Nov-2018	/vacuum/ligands imidazolb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-226.225341274; Eh

Results 25741-25750 of 105624 (Search time: 0.014 seconds).