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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Nov-2022	/M_C21H12P3/Rh_C21H12P3 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-252.15000278; eV
	11-Nov-2022	/M_C21H12S3/Co_C21H12S3 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-248.53882998; eV
	24-Jul-2023	/C-H_activation Isomer_IV+AcOH	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.56207419; Eh
	24-Jul-2023	/C-H_activation Reactant	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.56310468; Eh
	24-Jul-2023	/C-H_activation_SP Isomer_III_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5763421; Eh
	24-Jul-2023	/C-H_activation_SP Isomer_IV_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5771458; Eh
	24-Jul-2023	/C-H_activation_SP Isomer_II_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5782542; Eh
	24-Jul-2023	/C-H_activation_SP Isomer_I_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5908363; Eh
	24-Jul-2023	/C-H_activation_SP TS1_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1353.7741218; Eh
	11-Nov-2022	/M_C21H12N3/Co_C21H12N3 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-263.26013543; eV

Results 35671-35680 of 103542 (Search time: 0.02 seconds).