![]() from CNOFhydb.pas, all lengths in bohr, "kc/mol" = kcal/mol {Schumacher's Parameters for G3//6-311g, atomization energy good, structure less} ((1.01164690,1.05363476,1.06087610,1.04605075,0.95894892,0.92438558,0.91058613), (1.28071981,1.13416888,1.15642547,1.20889711,1.34927913,1.42313501,1.41656890), (0.0, 0.0, 0.0, 0.0, 1.23272312,1.32139847,1.21497466), (0.28512363,0.24543304,0.23296166,0.25273353,0.42320792,0.43732345,0.51017912), (0.28991060,0.32013284,0.32783318,0.32960771,0.29390809,0.31779336,0.44166435), (0.0, 0.0, 0.0, 0.0, 0.39204779,0.44741336,0.36888374)); {LiHg3 BeH2g3 BH3g3 CH4g3 NH3g3 H2Og3 HFg3} |