Table 1
Computed binding energies of metal-bearing species considering water monomer (default) as the substrate while incorporating a scaling factor of 1.416 (see text for details).
| Species (ground state) | Binding energy (K) | Species (ground state) | Binding energy (K) |
|---|---|---|---|
| Si-related | Na-related | ||
| Si (triplet) | 7187 (69561, 11 600 ± 34802, 2400 ± 5004) | Na (doublet) | 2408* (22141, 11 8003, 10600 ± 5004) |
| SiH (doublet) | 9560(89881, 13 000 ± 39002, 2620 ± 5004) | NaH (singlet) | 7428 (12 2503) |
| SiO (singlet) | 4136* (35003, 3150 ± 5004) | NaO (doublet) | 8263 |
| SiC (triplet) | 6022* (58501, 35003, 3150 ± 5004) | NaC (quartet) | 11 707 |
| SiN (doublet) | 8526 (35003, 3500 ± 5004) | NaN (triplet) | 15 438 |
| SiH2 (singlet) | 11 329 (36003, 3190 ± 5004) | NaS (doublet) | 12 701 |
| SiH3 (doublet) | 538*/726* (12691, 40503, 3440 ± 5004) | NaCl (singlet) | 15 019 |
| SiH4 (singlet) | 842* (15271, 45003, 3690 ± 5004) | NaOH (singlet) | 16 609 (14 6503) |
| SiOH (doublet) | 5236* | NaCN (singlet) | 14 770 |
| SiCN (doublet) | 13 188 | NaNC (singlet) | 9611 |
| SiNC (doublet) | 10969(43003, 1350 ± 5004) | NaC2H (singlet) | — |
| SiS (singlet) | 2145* (38003, 3400 ± 5004) | NaC4H (singlet) | 1833 |
| HCSi (doublet) | 530(36253, 1050 ± 5004) | ||
| HNSi (singlet) | 3110(50783, 1100 ± 5004) | ||
| Mg-related | Fe-related | ||
| Mg (singlet) | 860* (7761, 53003) | Fe (quintet) | 16 677 (42003, 3750 ± 5004) |
| MgH (doublet) | 8349 (57503) | FeH (quartet) | 11 832 (46503) |
| MgH2 (singlet) | 11 267 (62003) | ||
| MgO (triplet) | 11 107 | FeO (quintet) | 36 420 |
| MgC (triplet) | 1922 | FeC (triplet) | 7684 |
| MgN (quartet) | 8961 | FeN (quartet) | — |
| MgS (singlet) | 16 222 | FeS (quintet) | 7011 |
| MgOH (doublet) | 12 753 | FeOH (quartet) | — |
| MgCN (doublet) | 13 196 | ||
| MgNC (doublet) | chemisorption | ||
| HMgNC (doublet) | 16 348 | ||
| MgC2H (doublet) | 1834 | ||
| MgC4H (doublet) | 2566 | ||
| K-related | Al-related | ||
| K (doublet) | 2133* | Al (doublet) | 4381 |
| KH (singlet) | chemisorption | AlH (singlet) | 6624 |
| AlO (doublet) | 16 233 | ||
| KCl (singlet) | chemisorption | AlCl (singlet) | 6351 |
| KCN (singlet) | 6813 | AlCN (singlet) | 9375 |
| AlNC (singlet) | 8729 | ||
Notes. *ZPE-corrected binding energy considering water tetramer as the substrate using MP2/def2-TZVPP level of theory, 1 ZPE-uncorrected binding energy obtained by Das et al. (2018) for water tetramer as the substrate using MP2/aug-cc-pVDZ level of theory, 2 Wakelam et al. (2017), 3 Noted in KIDA from the OSU database group of Eric Herbst in 2006, 4 Penteado et al. (2017).
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