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Table 3
Electronic (EE), zero-point correction (ZPE), and total energies of molecules and radicals in the gas phase using the B3LYP/6-311G+ (2df, 2p), M06/6-311G+ (2df, 2p), and M06(2X)/6-311G+ (2df, 2p) calculations.
| Molecules/Radicals | Energies in gas phase(au) | ||||||||
|
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| B3LYP/6-311G+ (2df, 2p) | M06/6-311G+(2df, 2p) | M06-2X/6-311G+(2df, 2p) | |||||||
|
|
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| CH | –38.495598 | 0.006454 | –38.489144 | –38.456172 | 0.004763 | –38.451409 | –38.468089 | 0.005113 | –38.462976 |
| CO | –113.354817 | 0.005043 | –113.349774 | –113.292140 | 0.005033 | –113.287107 | –113.315096 | 0.005044 | –113.310052 |
| CH+CO | –151.850415 | 0.011497 | –151.838918 | –151.748312 | 0.009796 | –151.738516 | –151.783185 | 0.010157 | –151.773028 |
| P1 | –151.983364 | 0.018724 | –151.964640 | –151.888994 | 0.018807 | –151.870187 | –151.914318 | 0.018986 | –151.895332 |
| OH | –75.765061 | 0.008457 | –75.756604 | –75.723819 | 0.008511 | –75.715308 | –75.729101 | 0.008477 | –75.720624 |
| HCCO+OH | –227.748425 | 0.027181 | –227.721244 | –227.612813 | 0.027318 | –227.585495 | –227.643419 | 0.027463 | –227.615956 |
| TS | –227.800815 | 0.033893 | –227.766922 | –227.674140 | 0.034016 | –227.640124 | –227.699904 | 0.034072 | –227.665832 |
| P2 | –227.812631 | 0.035819 | –227.776812 | –227.686315 | 0.035965 | –227.650350 | –227.711987 | 0.035881 | –227.676106 |
| P3 | –227.816287 | 0.035698 | –227.780589 | –227.690569 | 0.035904 | –227.654665 | –227.716464 | 0.035969 | –227.680495 |
| NH2 | –55.903983 | 0.019019 | –55.884964 | –55.860207 | 0.019057 | –55.841150 | –55.868495 | 0.019132 | –55.849363 |
| CHCOOH+NH2 | –283.720270 | 0.054717 | –283.665553 | –283.550776 | 0.054961 | –283.495815 | –283.584959 | 0.055101 | –283.529858 |
| TS | –283.882728 | 0.064984 | –283.817744 | –283.717115 | 0.064980 | –283.652135 | –283.762341 | 0.065932 | –283.696409 |
| P4 | –283.908022 | 0.066375 | –283.841647 | –283.740329 | 0.066254 | –283.674075 | –283.785665 | 0.067250 | –283.718415 |
| P5 | –283.911372 | 0.066392 | –283.844980 | –283.743779 | 0.066447 | –283.677332 | –283.789431 | 0.067107 | –283.722324 |
| CH2 | –39.149573 | 0.016610 | –39.132963 | –39.114941 | 0.016525 | –39.098416 | –39.122047 | 0.016920 | –39.105127 |
| (NH2)CHCOOH+CH2 | –323.060945 | 0.083002 | –322.977943 | –322.858720 | 0.082972 | –322.775748 | –322.911478 | 0.084027 | –322.827451 |
| TS | –323.194349 | 0.092228 | –323.102121 | –322.995453 | 0.091585 | –322.903868 | –323.055024 | 0.093371 | –322.961653 |
| P6 | –323.195845 | 0.092832 | –323.103013 | –322.997185 | 0.092432 | –322.904753 | –323.056680 | 0.093651 | –322.963029 |
| P7 | –323.198394 | 0.092818 | –323.105576 | –322.999697 | 0.092432 | –322.907265 | –323.059388 | 0.093928 | –322.965460 |
| OH | –75.765061 | 0.008457 | –75.756604 | –75.723819 | 0.008511 | –75.715308 | –75.729104 | 0.008477 | –75.720624 |
| CH2(NH2) CHCOOH+OH | –398.963455 | 0.101275 | –398.86218 | –398.723516 | 0.100943 | –398.622573 | –398.788492 | 0.102405 | –398.686084 |
| TS | –399.112135 | 0.112260 | –398.999875 | –398.882994 | 0.112100 | –398.770894 | –398.950007 | 0.113595 | –398.836412 |
| P8 | –399.113688 | 0.112805 | –399.000883 | –398.884453 | 0.112689 | –398.771764 | –398.951065 | 0.114398 | –398.836667 |
| P9 | –399.112986 | 0.113234 | –399.002752 | –398.886946 | 0.113163 | –398.773783 | –398.953976 | 0.114794 | –398.839182 |
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