Table 4. Number of (Macro)iterations to Converge the S0/S1 MECP Structures, rmsd and Energy Difference between the Two Methods (ΔE× = ERVO× – ERS-RFO).
| RS-RFO | RVO | rmsd (pm) | ΔE× (mEh) | |
|---|---|---|---|---|
| (a) | 34 | 5 | 21.065 | 5.3841 |
| (b) | 14 | 7 | 0.097 | –0.0011 |
| (c) | 20 | 13 | 0.031 | 0.0003 |
| (d) | 5 | 4 | 0.007 | –0.0005 |
| (e) | 14 | 15 | 8.417 | –0.9213 |
| (f) | 16 | 14 | 0.024 | 0.0008 |
| (g) | 10 | 7 | 0.010 | –0.0005 |
| (h) | 10 | 7 | 0.004 | –0.0004 |
| (i) | 19 | 10 | 0.027 | –0.0002 |
| (j) | 29 | 11 | 0.017 | 0.0000 |
| (k) | 12 | 10 | 0.023 | –0.0001 |
| (l) | 7 | 6 | 0.021 | 0.0003 |
| (m) | 17 | 13 | 0.349 | –0.0008 |
| (n) | 9 | 6 | 0.016 | 0.0025 |
| (o) | 6 | 5 | 0.009 | –0.0002 |
| (p) | 8 | 10 | 0.123 | –0.0002 |
| (q) | 32 | 23 | 0.025 | 0.0001 |
| (r) | 34 | 17 | 0.119 | –0.0005 |
| (s) | 17 | 11 | 0.055 | 0.0006 |