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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Feb-2019	sa-OsCo-2111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-543.02534777; eV
11-Apr-2021	/N_sulfonylguanidine n2-ts2-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-2135.27701800; Eh
17-Oct-2017	/Solvation/h2o G10	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	-	-	-155.69215238; eV
17-Oct-2017	/Solvation/h2o benzene	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	-	-	-76.20241973; eV
17-Oct-2017	/Solvation/h2o G8	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	N/A	-	-	-169.25300607; eV
17-Oct-2017	/Solvation/h2o G9	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	N/A	-	-	-162.83798140; eV
17-Oct-2017	/Solvation/h2o B	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	N/A	-	-	-267.66080144; eV
17-Oct-2017	/Solvation/h2o G2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	N/A	-	-	-154.29293857; eV
17-Oct-2017	/Solvation/h2o A	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	N/A	-	-	-267.69137168; eV
29-Feb-2016	TS3a-trans-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.36713557; Eh

Results 2721-2730 of 103928 (Search time: 0.004 seconds).