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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i220102+i131102-i35110d+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-173.56454463; eV
	29-Jul-2021	i221101+i121102-i342206+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.02417033; eV
	29-Jul-2021	i212202+i120101-i332304+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-174.97712615; eV
	30-Sep-2021	/DCM/TS_DCM ch3ash2-nch33-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2451.46503668; Eh
	30-Sep-2021	/DCM/TS_DCM ch3c6h5-c6h5-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-503.299800763; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ash2-ph2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2619.60997120; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ash2-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2332.98184983; Eh
	28-Jul-2021	TaO5_3H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-2.45405641; Eh
	28-Jul-2021	TaO4_3H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-1.92701329; Eh
	25-Jun-2024	/Intermediates/Rh/100 C4H4O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-384.04801189; eV

Results 58321-58330 of 104126 (Search time: 0.035 seconds).