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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-May-2021	/benchmarking/B3LYP_6_311+G2d2p COD	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(2D,2P)	-312.1393201; Eh
	30-May-2021	/benchmarking/M06_6_311+Gdp COD	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-311.8618736; Eh
	30-May-2021	/benchmarking/M06_6_311+Gdp Nidppf2_open_BrCH2CH2Ph	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-10908.7069537; Eh
	19-May-2020	TS6_1	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G(D,P)	-1775.99516281; Eh
	30-May-2021	/benchmarking/B3LYP_D3BJ_6_311+Gdp Nidppf2	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-8027.4468956; Eh
	30-Jun-2020	i461206	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-190.98302511; eV
	7-Jul-2020	TS6t	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10894.1303108; Eh
	7-Jul-2020	TS7s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-10894.2308521; Eh
	7-Jul-2020	R2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-347.732015551; Eh
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/OH_2 OH_2	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-523.07046842; eV

Results 16291-16300 of 104515 (Search time: 0.056 seconds).