Journal of Chemistry / 2013 / Article / Tab 1 / Research Article
Prediction of Mechanism and Thermochemical Properties of O3 2 Table 1 Total energies (Hartree), relative energies (kJ/mol) (in parentheses) including ZPE corrections at the B3LYP/6-311++G(3df,3pd) and CCSD(T)//B3LYP methods, ZPE (Hartree), and T1 diagnostic for various species.
species B3LYP/6-311++G(3df,3pd) CCSD(T)/6-311++G(3df,3pd) ZPE T1 H2 S + O3 −624.9053 (0) −624.0099 (0) 0.0224 TS1 −624.8647 (106.53) −623.9442 (172.63) 0.0237 0.099 TS2 −624.8809 (63.65) −623.9678 (110.69) 0.0250 0.047 TS3 −624.8880 (45.33) −623.9768 (86.92) 0.0235 0.043 TS4 −624.9069 (−4.41) −624.0015 (22.14) 0.0262 0.041 TS5 −624.8634 (110.05) −623.9495 (158.65) 0.0246 0.047 C1 −624.9063 (−2.74) −624.0121 (−5.78) 0.0239 0.023 C2 −624.8890 (42.76) −623.9869 (60.40) 0.0274 0.042 C3 −624.9690 (−167.30) −624.0811 (−186.98) 0.0293 0.029 H2 SO–O2 −624.9468 (−109.12) −624.0741 (−168.55) 0.0270 0.014 HSOOOH −624.9551 (−130.76) −624.0678 (−151.96) 0.0290 0.021 TS6 + H2 O −624.8529 (137.47) −623.9998 (26.46) 0.0248 TS6 −548.4097 −547.6707 0.0035 0.046 SOO −548.5234 −547.7462 0.0056 0.027 SO2 −548.7090 −547.9449 0.0070 0.022 H2 SO + 3 O2 −625.0074 (−268.10) −624.1236 (−298.39) 0.0262 H2 SO + 1 O2 −624.9461 (−107.25) −624.0666 (−148.89) 0.0262 HSO + HOO −624.9478 (−111.74) −624.0812 (−187.24) 0.0245 H2 O + SO2 −625.1521 (−648.19) −624.2740 (−693.29) 0.0283 H2 O + SOO −624.9666 (−160.91) −624.0753 (−171.62) 0.0269
