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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-May-2025	A3_Ph_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1548.1470421; Eh
	20-May-2025	CH3CH3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* GENECP*	-79.8390386227; Eh
	16-Jul-2025	of_NH3BH2Cl_20250715235448	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-542.26077348376259; Eh
	16-Jul-2025	of_TS-2b_20250715235505	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5827.74942529427426; Eh
	16-Jul-2025	of_NH3BH3_20250715235454	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-83.17333067353782; Eh
	16-Jul-2025	of_TS-1b_20250715235459	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5284.92540495926914; Eh
	20-May-2025	TStm_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1579.4407986; Eh
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/nometal/4/b b	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-523.29279433; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/nometal/4/a a	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-525.42849912; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/nometal/1 1	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-493.63424338; eV

Results 12521-12530 of 12948 (Search time: 0.01 seconds).