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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/ligands nme3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-174.485432500; Eh
9-Nov-2018	/vacuum/ligands scnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-491.113869344; Eh
9-Nov-2018	/vacuum/ligands ib3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-11.5189096285; Eh
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	-

Results 7491-7500 of 13266 (Search time: 0.007 seconds).