source: data/bondtables/bondtable.dat

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 2e7888, checked in by Frederik Heber <frederik.heber@…>, 41 hours ago

Adds computed bond table.

  • The bond table is complete for all elements up to Calcium with exception of the noble gases.
  • Bromium included because it's needed for Fragmentation test cases.
  • NOTE: bondtable needs to include all elements consecutively without gaps. Hence, added a log of "-1" where no bond length is known.
  • calculated at theory level CLHF, STO-3G basis set, excluding noble gases up until element "Br".
  • adds README.me to explain how they have been created.
  • Property mode set to 100644
File size: 5.4 KB
Line 
1 "H" "He" "Li" "Be" "B" "C" "N" "O" "F" "Ne" "Na" "Mg" "Al" "Si" "P" "S" "Cl" "Ar" "K" "Ca" "Sc" "Ti" "V" "Cr" "Mn" "Fe" "Co" "Ni" "Cu" "Zn" "Ga" "Ge" "As" "Se" "Br" "Kr"
2"H" 0.73 -1 1.63 1.33 1.18 1.08 1 0.96 0.93 -1 1.92 1.73 1.59 1.48 1.42 1.35 1.29 -1 2.33 2.08 1.8 1.63 1.5 1.55 1.57 1.51 1.71 1.58 1.34 1.57 1.58 1.53 1.52 1.47 1.43 -1
3"He" -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
4"Li" 1.63 -1 2.48 2.39 2.19 1.98 1.71 1.57 1.52 -1 2.54 2.67 2.57 2.41 2.35 2.21 2.1 -1 2.76 3 1.75 2.62 1.5 1.68 1.7 2.21 1.81 2.22 2.17 2.55 2.51 2.43 2.44 2.33 2.23 -1
5"Be" 1.33 -1 2.39 2.1 1.89 1.71 1.51 1.41 1.37 -1 2.54 2.48 2.32 2.16 2.06 1.93 1.84 -1 2.96 2.9 2.63 1.5 1.91 1.71 1.67 1.5 2.15 1.71 2.1 2.3 2.29 2.19 2.16 2.06 1.97 -1
6"B" 1.18 -1 2.19 1.89 1.74 1.57 1.4 1.37 1.34 -1 2.23 2.29 2.16 2.01 1.9 1.81 1.8 -1 2.56 1.5 2.39 2.21 1.5 1.87 1.77 1.5 1.96 1.5 1.87 2.09 2.14 2.05 2.01 1.93 1.95 -1
7"C" 1.08 -1 1.98 1.71 1.57 1.55 1.47 1.44 1.4 -1 2.26 2.09 1.98 1.91 1.91 1.9 1.89 -1 2.63 1.5 2.16 2 1.72 1.53 1.77 1.5 2.03 1.82 1.78 1.92 1.96 1.95 1.98 1.99 1.99 -1
8"N" 1 -1 1.71 1.51 1.4 1.47 1.46 1.47 1.44 -1 2.06 1.87 1.77 1.74 1.74 1.79 1.83 -1 2.46 1.5 1.93 1.81 1.5 1.5 1.67 1.66 1.76 1.83 1.68 1.77 1.78 1.79 1.81 1.85 1.9 -1
9"O" 0.96 -1 1.57 1.41 1.37 1.44 1.47 1.47 1.43 -1 1.94 1.78 1.68 1.67 1.7 1.75 1.76 -1 2.31 1.32 1.81 1.72 1.53 1.53 1.68 1.74 1.71 1.73 1.61 1.71 1.72 1.73 1.76 1.81 1.84 -1
10"F" 0.93 -1 1.52 1.37 1.34 1.4 1.44 1.43 1.4 -1 1.86 1.72 1.65 1.63 1.65 1.68 1.68 -1 2.21 1.96 1.78 1.71 1.7 1.56 1.7 1.75 1.7 1.74 1.58 1.7 1.7 1.69 1.72 1.75 1.77 -1
11"Ne" -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
12"Na" 1.92 -1 2.54 2.54 2.23 2.26 2.06 1.94 1.86 -1 2.54 2.82 2.78 2.64 2.63 2.51 2.41 -1 2.87 2.5 3.07 1.5 1.75 2.47 1.69 3.09 1.94 2.77 2.21 2.76 2.75 2.68 2.74 2.64 2.55 -1
13"Mg" 1.73 -1 2.67 2.48 2.29 2.09 1.87 1.78 1.72 -1 2.82 2.76 2.68 2.53 2.49 2.36 2.27 -1 3.11 3.16 2.98 2.96 2.15 0 2.07 1.7 2.61 1.9 2.49 2.66 2.63 2.55 2.59 2.48 2.4 -1
14"Al" 1.59 -1 2.57 2.32 2.16 1.98 1.77 1.68 1.65 -1 2.78 2.68 2.56 2.42 2.36 2.26 2.2 -1 3.08 3.12 2.86 0 0 0 0 0 0 2.71 0 2.54 2.53 2.45 2.46 2.38 2.33 -1
15"Si" 1.48 -1 2.41 2.16 2.01 1.91 1.74 1.67 1.63 -1 2.64 2.53 2.42 2.33 2.33 2.25 2.18 -1 3 2.69 2.66 0 0 0 0 0 0 0 0 2.41 2.41 0 2.43 0 0 -1
16"P" 1.42 -1 2.35 2.06 1.9 1.91 1.74 1.7 1.65 -1 2.63 2.49 2.36 2.33 2.36 2.32 2.26 -1 3.04 2.61 2.55 0 1.5 1.5 0 1.5 2.24 1.97 2.22 2.38 2.37 2.38 2.45 2.44 2.4 -1
17"S" 1.35 -1 2.21 1.93 1.81 1.9 1.79 1.75 1.68 -1 2.51 2.36 2.26 2.25 2.32 2.3 2.23 -1 2.9 2.73 2.41 2.27 0 1.5 1.79 1.93 2.3 2.31 1.5 2.28 2.28 2.3 2.39 2.4 2.37 -1
18"Cl" 1.29 -1 2.1 1.84 1.8 1.89 1.83 1.76 1.68 -1 2.41 2.27 2.2 2.18 2.26 2.23 2.19 -1 2.79 2.63 2.33 2.19 1.5 1.6 1.68 2.17 2.22 2.25 2 2.2 2.23 2.24 2.32 2.33 2.31 -1
19"Ar" -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
20"K" 2.33 -1 2.76 2.96 2.56 2.63 2.46 2.31 2.21 -1 2.87 3.11 3.08 3 3.04 2.9 2.79 -1 3.11 3.43 3.38 2.45 2.59 1.65 2.28 2.32 2.91 3.09 1.5 3.12 3.11 3.04 3.15 3.04 2.94 -1
21"Ca" 2.08 -1 3 2.9 1.5 1.5 1.5 1.32 1.96 -1 2.5 3.16 3.12 2.69 2.61 2.73 2.63 -1 3.43 1.5 1.67 1.5 1.5 1.5 1.5 2 2.26 1.5 1.5 2.75 3.08 3.02 3.02 2.64 2.78 -1
22"Sc" 1.8 -1 1.75 2.63 2.39 2.16 1.93 1.81 1.78 -1 3.07 2.98 2.86 2.66 2.55 2.41 2.33 -1 3.38 1.67 3.21 0 2.26 1.64 2.25 1.77 2.36 1.66 1.99 2.68 2.82 2.7 2.68 2.56 2.47 -1
23"Ti" 1.63 -1 2.62 1.5 2.21 2 1.81 1.72 1.71 -1 1.5 2.96 0 0 0 2.27 2.19 -1 2.45 1.5 0 1.87 0 0 0 0 0 1.64 0 2.68 0 2.6 2.54 2.42 2.33 -1
24"V" 1.5 -1 1.5 1.91 1.5 1.72 1.5 1.53 1.7 -1 1.75 2.15 0 0 1.5 0 1.5 -1 2.59 1.5 2.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1
25"Cr" 1.55 -1 1.68 1.71 1.87 1.53 1.5 1.53 1.56 -1 2.47 0 0 0 1.5 1.5 1.6 -1 1.65 1.5 1.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1
26"Mn" 1.57 -1 1.7 1.67 1.77 1.77 1.67 1.68 1.7 -1 1.69 2.07 0 0 0 1.79 1.68 -1 2.28 1.5 2.25 0 0 0 0 0 0 0 0 0 0 0 0 0 1.93 -1
27"Fe" 1.51 -1 2.21 1.5 1.5 1.5 1.66 1.74 1.75 -1 3.09 1.7 0 0 1.5 1.93 2.17 -1 2.32 2 1.77 0 0 0 0 0 2.12 0 2.6 2.3 0 0 2.24 2.42 0 -1
28"Co" 1.71 -1 1.81 2.15 1.96 2.03 1.76 1.71 1.7 -1 1.94 2.61 0 0 2.24 2.3 2.22 -1 2.91 2.26 2.36 0 0 0 0 2.12 0 0 0 0 0 0 0 0 0 -1
29"Ni" 1.58 -1 2.22 1.71 1.5 1.82 1.83 1.73 1.74 -1 2.77 1.9 2.71 0 1.97 2.31 2.25 -1 3.09 1.5 1.66 1.64 0 0 0 0 0 0 0 0 0 0 0 0 0 -1
30"Cu" 1.34 -1 2.17 2.1 1.87 1.78 1.68 1.61 1.58 -1 2.21 2.49 0 0 2.22 1.5 2 -1 1.5 1.5 1.99 0 0 0 0 2.6 0 0 0 0 0 0 0 0 0 -1
31"Zn" 1.57 -1 2.55 2.3 2.09 1.92 1.77 1.71 1.7 -1 2.76 2.66 2.54 2.41 2.38 2.28 2.2 -1 3.12 2.75 2.68 2.68 0 0 0 2.3 0 0 0 0 0 0 0 2.4 2.33 -1
32"Ga" 1.58 -1 2.51 2.29 2.14 1.96 1.78 1.72 1.7 -1 2.75 2.63 2.53 2.41 2.37 2.28 2.23 -1 3.11 3.08 2.82 0 0 0 0 0 0 0 0 0 2.48 2.43 2.46 2.39 2.36 -1
33"Ge" 1.53 -1 2.43 2.19 2.05 1.95 1.79 1.73 1.69 -1 2.68 2.55 2.45 0 2.38 2.3 2.24 -1 3.04 3.02 2.7 2.6 0 0 0 0 0 0 0 0 2.43 2.4 2.48 2.43 2.38 -1
34"As" 1.52 -1 2.44 2.16 2.01 1.98 1.81 1.76 1.72 -1 2.74 2.59 2.46 2.43 2.45 2.39 2.32 -1 3.15 3.02 2.68 2.54 0 0 0 2.24 0 0 0 0 2.46 2.48 2.54 2.52 2.47 -1
35"Se" 1.47 -1 2.33 2.06 1.93 1.99 1.85 1.81 1.75 -1 2.64 2.48 2.38 0 2.44 2.4 2.33 -1 3.04 2.64 2.56 2.42 0 0 0 2.42 0 0 0 2.4 2.39 2.43 2.52 2.52 2.46 -1
36"Br" 1.43 -1 2.23 1.97 1.95 1.99 1.9 1.84 1.77 -1 2.55 2.4 2.33 0 2.4 2.37 2.31 -1 2.94 2.78 2.47 2.33 0 0 1.93 0 0 0 0 2.33 2.36 2.38 2.47 2.46 2.44 -1
37"Kr" -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
Note: See TracBrowser for help on using the repository browser.