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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/Methylations 2,4-TDAdiss+DMCdiss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1335.39573171; eV
/Methylations TS_2,4-TDA	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1334.59158561; eV
/Methylations MeTDA2_ads	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1336.71142080; eV
/Methylations MC2_diss+DMCdiss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1375.08827741; eV
/Methylations MeMC4_ads	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1376.07674672; eV
/Methylations TS_MC2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1374.13792353; eV
/Clean_Surfaces CeZrO2(111)_4x4	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	DFT	-	-1178.23106099; eV
/DMC_dissociation DMC_ads	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1248.42314084; eV
/DMC_dissociation TS	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1248.20468769; eV
/DMC_dissociation DMC_dissociated	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1248.48473249; eV
/2,4-TDA_to_MC2 2,4-TDA_ads_p	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1296.72095034; eV
/2,4-TDA_to_MC2 2,4-TDA_diss_p	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1296.21956558; eV
/2,4-TDA_to_MC2 TS1	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1296.18945490; eV
/2,4-TDA_to_MC2 p-2,4-TDA_diss+DMC_diss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1335.48459667; eV
/2,4-TDA_to_MC2 MC2_adsorbed	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1335.95718730; eV
/2,4-TDA_to_MC2 TS2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1335.19521056; eV
/2,4-TDA_to_MC1 2,4-TDA_ads_o	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1296.69154900; eV
/2,4-TDA_to_MC1 2,4-TDA_diss_o	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	DFT	-	-1296.18389268; eV
/2,4-TDA_to_MC1 TS1	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1296.17765033; eV
/2,4-TDA_to_MC1 o-2,4-TDA_diss+DMC_diss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1374.65025834; eV
/2,4-TDA_to_MC1 TS2	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	DFT	-	-1374.36052925; eV
/2,4-TDA_to_MC1 MC1_ads	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1375.17236214; eV
/MC2_to_BC MC2_ads	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1336.01616019; eV
/MC2_to_BC MC2_diss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1335.52389257; eV
/MC2_to_BC TS1	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1335.49702340; eV