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Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /Si-H_vibrations I | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1639.13618358; Eh | ||
 | /Si-H_vibrations II | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1639.13138004; Eh | ||
 | /Si-H_vibrations III | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1639.12818576; Eh | ||
 | /pre-catalysts cat-6 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1232.62837899; Eh | ||
 | /pre-catalysts cat-7 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1232.59667250; Eh | ||
 | /pre-catalysts cat-2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1348.38872323; Eh | ||
 | /pre-catalysts cat-3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1347.90778363; Eh | ||
 | /pre-catalysts cat-4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1119.23294145; Eh | ||
 | /pre-catalysts cat-5 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1118.75137696; Eh | ||
 | /silane_reactivity TSa | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1642.20206882; Eh | ||
 | /silane_reactivity TSb | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1756.79159367; Eh | ||
 | /silane_reactivity TSc | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1871.37847893; Eh | ||
 | /silane_reactivity TSd | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1681.52939476; Eh | ||
 | /silane_reactivity TSe | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1720.85851205; Eh | ||
 | /silane_reactivity TSf | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1796.11762471; Eh | ||
 | /hydrides Co-hydride_3u | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1004.64890302; Eh | ||
 | /hydrides Co-hydride_1u | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1004.65126085; Eh |
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