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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2020	rol3_TS_addCH2Br2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-652.91508418; eV
	12-Feb-2019	sa-AuNi-2112	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-179.36434530; eV
	12-Feb-2019	sa-CdPd-2112	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-67.39177042; eV
	24-Feb-2020	/SupportingStructures/Benchmark/pbe1pbe TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	6-31+G(D,P)	-635.123110708; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/pbe1pbe TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	6-31+G(D,P)	-558.729441752; Eh
	8-May-2017	Ru-4-25	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-359.19201529; eV
	2-Aug-2018	MDsnap_trimer2_1700	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.27838141; eV
	23-Aug-2018	/solvation/no_solv hexane	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-106.98877833; eV
	31-Jul-2020	rol3_TS_addH2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.68809095; eV
	31-Jul-2020	AC_TS_addH2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-707.86330704; eV

Results 2891-2900 of 106051 (Search time: 0.005 seconds).