ROT-GLOBAL

This entity type defines a rotation around the global coordinate axes. The rotations about the x-, y-, and z-axes are to be performed in this sequence. 

Rotation angles are positive for clockwise rotation viewed in the direction of the corresponding axis. 

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Watling R, Harper DB (1998) Chloromethane Production by Wood-Rotting Fungi and an Estimate of the Global Flux to the Atmosphere. Mycol Res 102 769... 

Watling R. and Harper D. B. (1998) Chloromethane production by wood-rotting fungi and an estimate of the global flux to the atmosphere. Mycol. Res. 102, 769-787. 

Looking more globally at the potential surface, we encounter phenomena such as rotational barriers and inversion barriers. The barriers to rotation in ethane and many other compounds are described well by any of the basis sets so far considered (STO-3G, 3-21G, 6-31G ), even at the HF level. However, when the barriers are small, as in the case of methanol ( 1.1 kcal/mol), the HF method tends to overestimate A rot. 

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