![]() from CNOFhydb.pas, all lengths in bohr, "kc/mol" = kcal/mol {Schumacher's Parameters for G3//6-311g, atomization energy good, structure less} ((1.01164690,1.05363476,1.06087610,1.04605075,0.95895366,0.92439957,0.91058632), (1.28071981,1.13416888,1.15642547,1.20889711,1.34929738,1.42353476,1.41656880), (0.0, 0.0, 0.0, 0.0, 1.23266658,1.32107498,1.21497449), (0.28512363,0.24543304,0.23296166,0.25273353,0.42319122,0.43722177,0.51017909), (0.28991060,0.32013284,0.32783318,0.32960771,0.29391167,0.31791748,0.44166435), (0.0, 0.0, 0.0, 0.0, 0.39203071,0.44730810,0.36888376)); {LiHg3 BeH2g3 BH3g3 CH4g3 NH3g3 H2Og3 HFg3} |