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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Oct-2021	/STEP-A/TFE Product-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-720.132992475; Eh
	14-Oct-2021	/STEP-B/MeOH B_	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1092.04974297; Eh
	14-Oct-2021	/Bpin-Bdan A2-Bdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1046.58467722; Eh
	14-Oct-2021	/STEP-B/MeOH TSA_	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1618.34751262; Eh
	17-Dec-2023	ts9_scan_128	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.20045707; eV
	17-Dec-2023	ts9_scan_158	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-308.90682626; eV
	17-Dec-2023	ts5_scan_146	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.15406071; eV
	28-Jan-2023	O2	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P)	-150.320040194; Eh
	14-Oct-2021	/STEP-A/TFE TSC-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1955.32954942; Eh
	14-Oct-2021	/Bpin-Bdan A2-Bpin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1046.59269834; Eh

Results 881-890 of 2579 (Search time: 0.001 seconds).