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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2025	/TiO2(110)/Imines/N-methylmethanimine/top_M5c config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.79143388; eV
	26-Aug-2024	geom108_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5262144; Eh
	18-Jun-2024	/Transition_states/Rh/111 2412-2313	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	30-Apr-2024	D1-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-2245.3596462; Eh
	30-Apr-2024	B-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-1456.0459921; Eh
	30-Apr-2024	C-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-1455.8924423; Eh
	30-Apr-2024	HFIPradical	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-789.2078654; Eh
	30-Apr-2024	OTFAanion	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-526.3710256; Eh
	30-Apr-2024	HFIP	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-789.8693212; Eh
	23-Jul-2025	/TiO2(110)/Imines/N-methylmethanimine/top_Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1125.73479779; eV

Results 72501-72510 of 104157 (Search time: 0.045 seconds).