Free Access
Table A.1
Equilibrium geometries (bond lengths in Å and angles in deg) and energy relative to the lowest energy isomer (ΔE, in kcal mol−1) for [H, P, S, O] isomers calculated at various levels of theory.
| Isomer | Method | ROH | RPO | RPS | ∠POH | ∠SPO | D | ΔEa,b | |
|---|---|---|---|---|---|---|---|---|---|
| 1 | cis-HOPS | CCSD(T)-AE/TZ-DK | 0.9692 | 1.6170 | 1.9160 | 112.4 | 110.1 | 0.0 | 0.0 |
| CCSD(T)/5Z | 0.9679 | 1.6145 | 1.9133 | 112.6 | 110.0 | 0.0 | 0.0 | ||
| CCSD(T)/CBS | 0.9675 | 1.6116 | 1.9107 | 112.6 | 110.0 | 0.0 | 0.0 | ||
| CCSD(T)-F12/5Z | 0.9679 | 1.6132 | 1.9122 | 112.6 | 110.0 | 0.0 | 0.0 | ||
| CCSD(T)-F12/CBS | 0.9679 | 1.6124 | 1.9108 | 112.6 | 110.0 | 0.0 | 0.0 | ||
| ROH | RPO | RPS | ∠POH | ∠SPO | |||||
| 2 | trans-HOPS | CCSD(T)-AE/TZ-DK | 0.9663 | 1.6294 | 1.9039 | 110.1 | 107.7 | 180.0 | 2.8 |
| CCSD(T)/5Z | 0.9648 | 1.6267 | 1.9014 | 110.3 | 107.7 | 180.0 | 2.9 | ||
| CCSD(T)/CBS | 0.9644 | 1.6241 | 1.8987 | 110.3 | 107.7 | 180.0 | 2.9 | ||
| CCSD(T)-F12/5Z | 0.9648 | 1.6252 | 1.9003 | 110.4 | 107.7 | 180.0 | 2.9 | ||
| CCSD(T)-F12/CBS | 0.9647 | 1.6244 | 1.8987 | 110.4 | 107.7 | 180.0 | 2.8 | ||
| RPO | RPS | RSH | ∠HSP | ∠SPO | |||||
| 3 | trans-HSPO | CCSD(T)-AE/TZ-DK | 1.4744 | 2.1141 | 1.3404 | 91.4 | 108.0 | 180.0 | 4.9 |
| CCSD(T)/5Z | 1.4736 | 2.1071 | 1.3427 | 91.7 | 107.8 | 180.0 | 6.0 | ||
| CCSD(T)/CBS | 1.4711 | 2.1038 | 1.3424 | 91.7 | 107.8 | 180.0 | 5.6 | ||
| CCSD(T)-F12/5Z | 1.4723 | 2.1059 | 1.3430 | 91.7 | 107.8 | 180.0 | 6.0 | ||
| CCSD(T)-F12/CBS | 1.4716 | 2.1044 | 1.3426 | 91.7 | 107.8 | 180.0 | 6.2 | ||
| RPO | RPS | RSH | ∠HSP | ∠SPO | |||||
| 4 | cis-HSPO | CCSD(T)-AE/TZ-DK | 1.4760 | 2.1203 | 1.3416 | 93.0 | 109.4 | 0.0 | 5.5 |
| CCSD(T)/5Z | 1.4752 | 2.1129 | 1.3440 | 93.3 | 109.2 | 0.0 | 6.6 | ||
| CCSD(T)/CBS | 1.4727 | 2.1098 | 1.3436 | 93.3 | 109.2 | 0.0 | 6.3 | ||
| CCSD(T)-F12/5Z | 1.4741 | 2.1110 | 1.3444 | 93.3 | 109.2 | 0.0 | 6.6 | ||
| CCSD(T)-F12/CBS | 1.4736 | 2.1089 | 1.3440 | 93.3 | 109.2 | 0.0 | 6.9 | ||
| RPS | RPO | RPH | ∠SPH | ∠SPO | |||||
| 5 | SP(O)H | CCSD(T)-AE/TZ-DK | 1.8848 | 1.4642 | 1.3996 | 114.3 | 134.1 | 180.0 | 9.5 |
| CCSD(T)/5Z | 1.8833 | 1.4634 | 1.4031 | 114.3 | 134.0 | 180.0 | 8.9 | ||
| CCSD(T)/CBS | 1.8807 | 1.4609 | 1.4028 | 114.3 | 134.0 | 180.0 | 8.3 | ||
| CCSD(T)-F12/5Z | 1.8822 | 1.4623 | 1.4032 | 114.3 | 134.0 | 180.0 | 8.6 | ||
| CCSD(T)-F12/CBS | 1.8819 | 1.4618 | 1.4030 | 114.3 | 134.0 | 180.0 | 10.2 | ||
| RSO | RPS | RPH | ∠HPS | ∠PSO | |||||
| 6 | trans-HPSO | CCSD(T)-AE/TZ-DK | 1.4787 | 2.0058 | 1.4189 | 85.5 | 114.1 | 180.0 | 47.6 |
| CCSD(T)/5Z | 1.4757 | 2.0001 | 1.4210 | 85.7 | 114.2 | 180.0 | 48.5 | ||
| CCSD(T)/CBS | 1.4728 | 1.9970 | 1.4207 | 85.7 | 114.2 | 180.0 | 47.9 | ||
| CCSD(T)-F12/5Z | 1.4741 | 1.9982 | 1.4212 | 85.7 | 114.2 | 180.0 | 48.3 | ||
| CCSD(T)-F12/CBS | 1.4736 | 1.9959 | 1.4209 | 85.7 | 114.2 | 180.0 | 48.9 | ||
| RSO | RPO | RPH | ∠POS | ∠OPH | |||||
| 7 | cyc-SOP(H) | CCSD(T)-AE/TZ-DK | 1.7585 | 1.6674 | 1.4236 | 74.8 | 98.9 | 92.7 | 49.1 |
| CCSD(T)/5Z | 1.7531 | 1.6660 | 1.4258 | 74.6 | 99.0 | 92.8 | 50.1 | ||
| CCSD(T)/CBS | 1.7501 | 1.6632 | 1.4255 | 74.6 | 99.0 | 92.8 | 50.1 | ||
| CCSD(T)-F12/5Z | 1.7514 | 1.6644 | 1.4259 | 74.6 | 99.0 | 92.8 | 50.2 | ||
| CCSD(T)-F12/CBS | 1.6457 | 1.6635 | 1.4255 | 74.6 | 99.0 | 92.8 | 49.2 | ||
| RSO | RPS | RPH | ∠HPS | ∠PSO | |||||
| 8 | cis-HPSO | CCSD(T)-AE/TZ-DK | 1.4808 | 2.0093 | 1.4184 | 93.2 | 116.9 | 0.0 | 49.3 |
| CCSD(T)/5Z | 1.4779 | 2.0032 | 1.4208 | 93.5 | 117.0 | 0.0 | 50.2 | ||
| CCSD(T)/CBS | 1.4205 | 2.0000 | 1.4750 | 93.5 | 117.0 | 0.0 | 49.7 | ||
| CCSD(T)-F12/5Z | 1.4763 | 2.0014 | 1.4210 | 93.5 | 117.0 | 0.0 | 50.1 | ||
| CCSD(T)-F12/CBS | 1.4758 | 1.9992 | 1.4207 | 93.5 | 117.0 | 0.0 | 50.8 | ||
| ROH | RSO | RPS | ∠HOS | ∠PSO | |||||
| 9 | cis-HOSP | CCSD(T)-AE/TZ-DK | 0.9713 | 1.6833 | 1.8960 | 106.8 | 115.5 | 0.0 | 51.6 |
| CCSD(T)/5Z | 0.9699 | 1.6764 | 1.8931 | 106.9 | 115.5 | 0.0 | 52.0 | ||
| CCSD(T)/CBS | 0.9696 | 1.6729 | 1.8901 | 106.9 | 115.5 | 0.0 | 52.0 | ||
| CCSD(T)-F12/5Z | 0.9698 | 1.6743 | 1.8914 | 107.0 | 115.5 | 0.0 | 52.1 | ||
| CCSD(T)-F12/CBS | 0.9697 | 1.6721 | 1.8904 | 107.0 | 115.5 | 0.0 | 50.3 | ||
| ROH | RSO | RPS | ∠HOS | ∠PSO | |||||
| 10 | trans-HOSP | CCSD(T)-AE/TZ-DK | 0.9693 | 1.7069 | 1.8870 | 106.1 | 112.3 | 180.0 | 53.7 |
| CCSD(T)/5Z | 0.9677 | 1.6993 | 1.8844 | 106.2 | 112.4 | 180.0 | 54.1 | ||
| CCSD(T)/CBS | 0.9673 | 1.6954 | 1.8815 | 106.2 | 112.4 | 180.0 | 54.1 | ||
| CCSD(T)-F12/5Z | 0.9676 | 1.6976 | 1.8828 | 106.3 | 112.5 | 180.0 | 54.2 | ||
| CCSD(T)-F12/CBS | 0.9675 | 1.6954 | 1.8820 | 106.3 | 112.5 | 180.0 | 52.3 | ||
| RPH | RPO | RSO | ∠OPH | ∠SOP | |||||
| 11 | cis-HPOS | CCSD(T)-AE/TZ-DK | 1.4270 | 1.6128 | 1.6451 | 97.8 | 131.5 | 0.0 | 75.5 |
| CCSD(T)/5Z | 1.4291 | 1.6126 | 1.6395 | 97.8 | 131.6 | 0.0 | 78.1 | ||
| CCSD(T)/CBS | 1.4287 | 1.6098 | 1.6365 | 97.8 | 131.6 | 0.0 | 78.9 | ||
| CCSD(T)-F12/5Z | 1.4291 | 1.6108 | 1.6392 | 97.8 | 131.5 | 0.0 | 78.5 | ||
| CCSD(T)-F12/CBS | 1.4288 | 1.6109 | 1.6367 | 97.8 | 131.5 | 0.0 | 78.6 | ||
| RPH | RPO | RSO | ∠OPH | ∠SOP | |||||
| 12 | trans-HPOS | CCSD(T)-AE/TZ-DK | 1.4181 | 1.6268 | 1.6487 | 92.8 | 124.6 | 180.0 | 76.3 |
| CCSD(T)/5Z | 1.4201 | 1.6267 | 1.6429 | 92.8 | 124.6 | 180.0 | 79.1 | ||
| CCSD(T)/CBS | 1.4196 | 1.6240 | 1.6399 | 92.8 | 124.6 | 180.0 | 79.9 | ||
| CCSD(T)-F12/5Z | 1.4200 | 1.6249 | 1.6423 | 92.9 | 124.6 | 180.0 | 79.6 | ||
| CCSD(T)-F12/CBS | 1.4197 | 1.6252 | 1.6396 | 92.9 | 124.6 | 180.0 | 79.5 | ||
| RSH | RSO | RPS | ∠PSO | ∠HSP | |||||
| 13 | HS(O)P | CCSD(T)-AE/TZ-DK | 1.3522 | 1.4659 | 1.8883 | 138.2 | 117.5 | 180.0 | 83.9 |
| CCSD(T)/5Z | 1.3551 | 1.4632 | 1.8845 | 138.1 | 104.2 | 180.0 | 84.0 | ||
| CCSD(T)/CBS | 1.3550 | 1.4602 | 1.8810 | 138.1 | 104.2 | 180.0 | 83.2 | ||
| CCSD(T)-F12/5Z | 1.3553 | 1.4614 | 1.8826 | 138.1 | 104.2 | 180.0 | 83.7 | ||
| CCSD(T)-F12/CBS | 1.3546 | 1.4612 | 1.8816 | 138.1 | 104.2 | 180.0 | 83.3 | ||
| RSH | RSO | RPO | ∠HSO | ∠POS | |||||
| 14 | cis-HSOP | CCSD(T)-AE/TZ-DK | 1.3457 | 1.7298 | 1.6002 | 94.8 | 124.6 | 0.0 | 89.2 |
| CCSD(T)/5Z | 1.3481 | 1.7172 | 1.6011 | 95.1 | 124.7 | 0.0 | 91.9 | ||
| CCSD(T)/CBS | 1.3478 | 1.7132 | 1.5988 | 95.1 | 124.7 | 0.0 | 92.6 | ||
| CCSD(T)-F12/5Z | 1.3484 | 1.7150 | 1.6002 | 95.2 | 124.7 | 0.0 | 92.4 | ||
| CCSD(T)-F12/CBS | 1.3481 | 1.7129 | 1.6001 | 95.2 | 124.7 | 0.0 | 91.4 | ||
| RSH | RSO | RPO | ∠HSO | ∠POS | |||||
| 15 | trans-HSOP | CCSD(T)-AE/TZ-DK | 1.3396 | 1.7424 | 1.6035 | 93.3 | 120.8 | 180.0 | 89.7 |
| CCSD(T)/5Z | 1.3415 | 1.7279 | 1.6058 | 93.6 | 120.5 | 180.0 | 92.4 | ||
| CCSD(T)/CBS | 1.3413 | 1.7236 | 1.6043 | 93.6 | 120.5 | 180.0 | 93.1 | ||
| CCSD(T)-F12/5Z | 1.3417 | 1.7258 | 1.6046 | 93.6 | 120.6 | 180.0 | 92.9 | ||
| CCSD(T)-F12/CBS | 1.3414 | 1.7235 | 1.6045 | 93.6 | 120.6 | 180.0 | 91.9 | ||
| RSO | RPO | ROH | ∠PSO | ∠SOH | |||||
| 16 | SO(P)H | CCSD(T)-AE/TZ-DK | 1.8574 | 1.6526 | 0.9675 | 135.2 | 107.7 | 180.0 | 133.1 |
| CCSD(T)/5Z | 1.8555 | 1.6503 | 0.9667 | 134.7 | 107.9 | 180.0 | 136.2 | ||
| CCSD(T)/CBS | 1.8536 | 1.6474 | 0.9664 | 134.7 | 107.9 | 180.0 | 137.3 | ||
| CCSD(T)-F12/5Z | 1.8555 | 1.6503 | 0.9667 | 134.7 | 107.9 | 180.0 | 136.9 | ||
| CCSD(T)-F12/CBS | 1.8592 | 1.6495 | 0.9666 | 134.7 | 107.9 | 180.0 | 135.7 | ||
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.