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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Mar-2022	Pt-3O-2Ce3-29_36	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-856.43712169; eV
	11-Mar-2021	TOL_metallocarbene7_BS2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+G 6-31G LANL2DZ GEN*	-2196.31894013; Eh
	11-Mar-2021	TOL_INTCC1_BS2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G 6-31G LANL2DZ GEN*	-4508.06938374; Eh
	11-Mar-2021	TOL_INTCC3_BS2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G 6-31G LANL2DZ GEN*	-4508.12963890; Eh
	11-Mar-2021	TOL_INTCC2_BS2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G 6-31G LANL2DZ GEN*	-4508.07893487; Eh
	11-Mar-2021	TOL_TSCC_BS2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G 6-31G LANL2DZ GEN*	-4508.05743488; Eh
	11-Mar-2021	TOL_INTHOMO	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) SDD GEN	-2787.04601997; Eh
	11-Mar-2021	TOL_TSHOMO	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-2787.03968098; Eh
	11-Mar-2021	TOL_CO_BS2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G 6-31G GEN*	-113.310797768; Eh
	1-Mar-2022	Pt-3O-2Ce3-28_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-855.90399499; eV

Results 63301-63310 of 104471 (Search time: 0.04 seconds).