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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-May-2020	5MCC-O_(and_TBD-H(+))	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1397.15501828; Eh
	30-May-2021	/reaction_profiles/PC6H4OMe3 NidppfPC6H4OMe32	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-7525.2598034; Eh
	30-May-2021	/reaction_profiles/SbPh3 NidppfSbPh3BrR	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-8350.5153044; Eh
	30-May-2021	/reaction_profiles/SbPh3 NidppfSbPh3	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-5466.3718786; Eh
	30-May-2021	/reaction_profiles/SbPh3 SbPh3	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-699.9520144; Eh
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-138.46903525; eV
	6-Aug-2020	/opt/intermediates/Pt/CH2Cl2 lesser	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-233.60101139; eV
	19-May-2020	5MCC-Int_(and_TBD-H(+))	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1397.14245263; Eh
	30-May-2021	/benchmarking/wB97X_D_6_311+Gdp NiCODdppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-311+G(D,P) GENECP	-5079.2464923; Eh
	19-May-2020	TS2_(freq)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-311G(D,P)	-1397.13542538; Eh

Results 20581-20590 of 103542 (Search time: 0.012 seconds).