Table 1.
System | Basis Sets | Size of Large Basis Region (Distance from Substrate) | |||||||
---|---|---|---|---|---|---|---|---|---|
Substrate | 2 Å | 3 Å | 4 Å | 5 Å | 6 Å | 7 Å | 8 Å | ||
Hydrogen | |||||||||
2AP | 6-311++G** / 6-31G a | 0.13 | 0.12 | 0.10 | - | - | - | - | - |
6-311G** / 6-31G* | 0.12 | 0.09 | 0.23 | 0.18 | 0.12 | 0.05 | 0.01 | 0.01 | |
6-311G** / 6-31G | 0.20 | 0.10 | 0.11 | 0.11 | 0.09 | 0.03 | 0.00 | 0.01 | |
F9 | 6-311++G** / 6-31G a | 0.20 | 0.10 | 0.05 | - | - | - | - | - |
6-311G** / 6-31G* | 0.08 | 0.11 | 0.20 | 0.25 | 0.13 | 0.05 | 0.03 | 0.01 | |
6-311G** / 6-31G | 0.19 | 0.09 | 0.16 | 0.22 | 0.09 | 0.02 | 0.01 | 0.00 | |
Carbon | |||||||||
2AP | 6-311++G** / 6-31G a | 0.29 | 0.21 | 0.15 | - | - | - | - | - |
6-311G** / 6-31G* | 0.34 | 0.25 | 0.17 | 0.19 | 0.12 | 0.05 | 0.02 | 0.01 | |
6-311G** / 6-31G | 0.42 | 0.30 | 0.12 | 0.15 | 0.12 | 0.04 | 0.01 | 0.01 | |
F9 | 6-311++G** / 6-31G a | 0.23 | 0.14 | 0.06 | - | - | - | - | - |
6-311G** / 6-31G* | 0.25 | 0.19 | 0.16 | 0.25 | 0.13 | 0.05 | 0.03 | 0.01 | |
6-311G** / 6-31G | 0.34 | 0.23 | 0.13 | 0.22 | 0.09 | 0.02 | 0.01 | 0.01 | |
Nitrogen | |||||||||
2AP | 6-311++G** / 6-31G a | 1.06 | 0.71 | 0.16 | - | - | - | - | - |
6-311G** / 6-31G* | 1.08 | 0.92 | 0.51 | 0.12 | 0.13 | 0.07 | 0.07 | 0.03 | |
6-311G** / 6-31G | 1.31 | 0.99 | 0.33 | 0.28 | 0.31 | 0.06 | 0.05 | 0.02 | |
F9 | 6-311++G** / 6-31G a | −0.14 | −0.07 | 0.09 | - | - | - | - | - |
6-311G** / 6-31G* | 0.43 | 0.44 | 0.25 | 0.45 | 0.08 | -0.05 | 0.03 | 0.02 | |
6-311G** / 6-31G | 0.76 | 0.47 | −0.09 | 0.34 | 0.09 | 0.03 | 0.00 | 0.01 | |
Oxygen | |||||||||
2AP | 6-311++G** / 6-31G a | 1.66 | 0.82 | 0.28 | - | - | - | - | - |
6-311G** / 6-31G* | 4.85 | 2.89 | 0.88 | 0.16 | 0.12 | 0.07 | 0.06 | 0.02 | |
6-311G** / 6-31G | 5.72 | 3.77 | 1.40 | 0.53 | 0.38 | 0.13 | 0.07 | 0.01 | |
F9 | 6-311++G** / 6-31G a | 2.17 | 0.81 | 0.29 | - | - | - | - | - |
6-311G** / 6-31G* | 4.12 | 2.44 | 1.05 | 0.31 | 0.24 | 0.08 | 0.03 | 0.01 | |
6-311G** / 6-31G | 4.72 | 2.96 | 1.29 | 0.37 | 0.17 | 0.09 | 0.03 | 0.01 | |
Fluorine | |||||||||
F9 | 6-311++G** / 6-31G a | 0.48 | 0.27 | 0.22 | - | - | - | - | - |
6-311G** / 6-31G* | 2.88 | 2.95 | 0.83 | 0.11 | 0.17 | 0.05 | 0.04 | 0.02 | |
6-311G** / 6-31G | 2.96 | 3.07 | 0.71 | 0.21 | 0.17 | 0.04 | 0.05 | 0.01 | |
Phosphorous | |||||||||
2AP | 6-311++G** / 6-31G a | 0.35 | 0.58 | 0.13 | - | - | - | - | - |
6-311G** / 6-31G* | 0.60 | 0.52 | 0.47 | 0.23 | 0.15 | 0.03 | 0.01 | 0.00 | |
6-311G** / 6-31G | 0.46 | 0.41 | 0.27 | 0.19 | 0.11 | 0.01 | 0.01 | 0.00 | |
F9 | 6-311++G** / 6-31G a | 0.86 | 0.98 | 0.34 | - | - | - | - | - |
6-311G** / 6-31G* | 0.48 | 0.28 | 0.23 | 0.24 | 0.11 | 0.03 | 0.04 | 0.01 | |
6-311G** / 6-31G | 0.66 | 0.44 | 0.27 | 0.20 | 0.11 | 0.04 | 0.02 | 0.00 | |
Sulfur | |||||||||
F9 | 6-311++G** / 6-31G a | 0.05 | 0.36 | 0.12 | - | - | - | - | - |
6-311G** / 6-31G* | 0.10 | 0.18 | 0.15 | 0.11 | 0.01 | 0.01 | 0.05 | 0.01 | |
6-311G** / 6-31G | 0.13 | 0.08 | 0.08 | 0.15 | 0.03 | 0.02 | 0.01 | 0.01 |
Relative to 6-311++G** / 6-31G calculation with 4 Å large-basis cutoff.