Table S7: Comparison of two different basis sets for selected intermediates for CHO/CO2 ROCOP
|
|
|
||||
| JSmol Jmol |
|
(Must be unchecked when loading a new molecule) |
Controls for IRC:
⏪ |
► |
◼ |
⏩ | Animation speed (fps): 10 | 50 | 100 | Loop (No Delay) | Loop (With Delay) | Pallindrome | |
|---|
| Structure | ddG (kcal mol-1) |
NCI | IRC | Figshare | ||||
|---|---|---|---|---|---|---|---|---|
| CHO* | - | - | - | - | Link | |||
| CO2* | - | - | - | - | Link | |||
| 6'* | 0.0 | - | Link | |||||
| 7CO2'* | 6.8 | - | Link | |||||
| 8TSCO2'* | 11.9 | - | Link | |||||
| 10TSCO2'* | 12.8 | - | Link | |||||
| Structure | ddG (kcal mol-1) |
NCI | IRC | Figshare | ||||
|---|---|---|---|---|---|---|---|---|
| CHO | - | - | - | - | Link | |||
| CO2 | - | - | - | - | Link | |||
| 6' | 0.0 | - | Link | |||||
| 7CO2' | 3.0 | - | Link | |||||
| 8TSCO2' | 12.8 | - | Link | |||||
| 10TSCO2' | 14.5 | - | Link | |||||