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61349123443
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Using geometries optimized at the MP2(FC)/6-31G(d) level (instead of B98/6-31G(d, leaves the MCA value of 1 unchanged. For compound 3, the MCA value amounts to 565.4 kJ mol-1 with MP2(FC)/6-31G(d) geometries and to 562.4 kJ mol-1 with B98/6-31G(d) geometries. These small changes indicate that the use of B98/6-31G(d) geometries is very reliable for the calculation of MCA values
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-1 with B98/6-31G(d) geometries. These small changes indicate that the use of B98/6-31G(d) geometries is very reliable for the calculation of MCA values.
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16
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61349132738
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Using geometries optimized at the MP2(FC)/6-31G(d) level (instead of B98/6-31G(d, the MOSCAre and MOSCAsi of 1 are 218.5 and 224.1 kJ mol-1, respectively, differing from the values using B98/6-31G(d) geometries by only 3 kJ mol-1. AMOSCAre-si using MP2(FC)/6-31G(d) geometries is -5.6 kJ mol-1, which is slightly different from -5.5 kJ mol-1 using B98/6-31G(d) geometries. These small changes indicate that the use of B98/6-31G(d) geometries is very reliable for the calculation of MOSCA values
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-1 using B98/6-31G(d) geometries. These small changes indicate that the use of B98/6-31G(d) geometries is very reliable for the calculation of MOSCA values.
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