Exploration of Methods and Basis Sets Name _______________________________________________

When filling in the table below, make sure to put in the units.

Table 1 - F2 Structure and Energies

Process

CPU Time

F - F Distance

AM1 H°f

Gaussian Total Energy, U

Order of Orbitals

Units (if necessary) —>

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.

.

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1. After Clean, before AM1 Geometry Optimization

.

.

.

.

.

2. After Geometry Optimization w/ AM1

.

.

.

.

.

3. After Geom. Opt. w/ HF/3-21G

.

.

.

.

.

4. After Geom. Opt. w/ HF/6-31G(d)

.

.

.

.

.

5. After Geom. Opt. w/ B3LYP/6-31G(d)

.

.

.

.

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6. After Geom. Opt. w/ B3LYP/6-31+G(d)

.

.

.

.

.

7. Experimentally Determined

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1.412Å

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.

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