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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-431.59215847; eV
	12-Aug-2024	/Ni_F_Ni_1/111_001/1_layer/adsorption/slab Ni	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-51.70393761; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_237 disp_237	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61488268; eV
	8-Nov-2024	28-TpBr_3Ag_CHCO2Et_CH4_Ethoxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1308.31185437; Eh
	8-Nov-2024	27-TpBr_3Ag_CHCF3	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1337.59247813; Eh
	12-Nov-2024	/SN2_Vs_CHAA INT2_SN2	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.68128673; Eh
	12-Nov-2024	/SN2_Vs_CHAA TS_SN2	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.66594898; Eh
	11-Nov-2024	/References H₂O	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 07 2020 09:05:26) complex	Geometry optimization	DFT	-	-14.22588579; eV
	28-Aug-2024	UVar3m2_rad_MeButa	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UCAM-B3LYP; TD-FC	6-311+G(D,P)	-1345.219461; Eh
	28-Aug-2024	UVar2dmnome_rad_MeButa	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UCAM-B3LYP; TD-FC	6-311+G(D,P)	-750.2720755; Eh

Results 2851-2860 of 100175 (Search time: 0.004 seconds).