王俊霖 610260012
Calculate the structures and atomization energies (AE) of following molecules with following methods then compare with the experimental values.
molecule ：H2、Li2、B2、C2、N2、O2、F2、P2、S2、Cl2
method：MP2/6-31+G(d,p)
B3LYP/aug-cc-pVTZ
CCSD(T)/aug-cc-pVTZ
Atomization energies (kcal/mol)
| Atomization energy | MP2/6-31+G(d,p) | B3LYP/aug-cc-pVTZ | CCSD(T)/aug-cc-pVTZ | Exp |
| H2 | 101.17 | 110.13 | 108.56 | 109.5 |
| Li2 | 14.33 | 20.89 | 23.82 | 24.6 |
| B2 | 38.97 | 39.19 | 47.04 | 67.1 |
| C2 | 91.08 | 103.74 | 103.7 | 145.7 |
| N2 | 215.56 | 228.9 | 217.74 | 228.5 |
| O2 | 86.76 | 84.72 | 85.15 | 120.0 |
| F2 | 34.79 | 37.12 | 36.39 | 38.2 |
| P2 | 93.55 | 115.95 | 108.23 | 117.1 |
| S2 | 60.47 | 80.63 | 80.39 | 101.7 |
| Cl2 | 41.9 | 55.39 | 56.70 | 58 |
Calculate the standard enthalpy of formation (ΔH°f) of AHn (A = H~Ne) with following methods then compare with the experimental values.
optimization：MP2/aug-cc-pVTZ
single point energy：CCSD(T)/aug-cc-pVTZ
| Atomization energy | MP2/aug-cc-pVTZ | CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ | Exp |
| H2 | 6 | 1.10 | 0 |
| LiH | 39.50 | 34.40 | 33.60 |
| BeH2 | 41.6 | 42.5 | 30.0 |
| BH3 | 29.1 | 27.7 | 21 |
| CH4 | -8 | -28.4 | -17.8 |
| NH3 | -2.6 | -3.8 | -11 |
| H2O | -57.1 | -53 | -57.8 |
| HF | -67.6 | -63.2 | -65.3 |
