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Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /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 | ||
 | /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_diss+DMC_diss | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -1374.62939543; eV | ||
 | /MC2_to_BC BC_ads | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -1375.20709072; eV | ||
 | /MC2_to_BC TS2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -1374.35387949; eV | ||
 | /MC1_to_BC MC1_diss+DMC_diss | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -1374.65025834; eV | ||
 | /MC1_to_BC BC_ads | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -1375.17236214; eV | ||
 | /MC1_to_BC TS2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -1374.39187187; eV |
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