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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/metal_frag rush4b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1690.16357893; Eh
	9-Nov-2018	/vacuum/metal_frag aucnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-228.605601783; Eh
	9-Nov-2018	/vacuum/ligands pcl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1721.99382889; Eh
	25-Mar-2019	CP-d	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1088.88091097; eV
	3-Oct-2019	gas_sp2_ts_pdpf32_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
	23-Nov-2018	DI-b	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1095.39292434; eV
	23-Nov-2018	CP-c	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1092.16889374; eV
	3-Oct-2019	gas_sp2_add_pdph32_c_cis_B3LYP	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3617.34987089; Eh
	3-Oct-2019	gas_sp2_add_pdph32_c_cis_M06b	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3616.90937536; Eh
	9-Nov-2018	/vacuum/metal_frag ptf5b3lypIV	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-618.678667707; Eh

Results 24331-24340 of 103440 (Search time: 0.015 seconds).