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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-brniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-527.5868936; Eh
	9-Nov-2018	/noDisp/complexes sin-ch3-niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-554.0107093; Eh
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-het-a-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1215.21676079; eV
	9-Nov-2018	/noDisp/complexes sin-bpinptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-872.6956424; Eh
	9-Nov-2018	/noDisp/complexes sin-h2feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-578.4719592; Eh
	9-Nov-2018	/noDisp/complexes sin-h2ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-905.0332311; Eh
	9-Nov-2018	/noDisp/complexes sin-h2cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-367.6376967; Eh
	9-Nov-2018	/noDisp/complexes sin-h2pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-815.7964641; Eh
	9-Nov-2018	/noDisp/complexes sin-h2mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-330.7212939; Eh
	9-Nov-2018	/noDisp/complexes sin-h2pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-472.2782416; Eh

Results 23171-23180 of 103529 (Search time: 0.016 seconds).