Exploring Methanetriol - "the Formation of an Impossible Molecule"
DOI: 10.14469/hpc/14236 Metadata
Created: 2024-05-05 06:57
Last modified: 2024-05-18 09:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/14233 | Water CCSD(T)/Def2-TZVPP, G = -76.333150 |
| 10.14469/hpc/14245 | COLRUT, CCSD(T)/(Def2TZVPP geom/ wB97XD NBO Wiberg |
| 10.14469/hpc/14248 | COLRUT TS for water elimination, G = -266.131999, DG =36.6 IRC |
| 10.14469/hpc/14264 | Methanetriol tetramer, TS for water loss via 10-ring, G = -1064.722760 (-1064.731061 lowest 8-ring TS) DDG= +5.3 |
| 10.14469/hpc/14232 | Water CCSD/Def2-TZVPP |
| 10.14469/hpc/14239 | Water wB97XD/Def2-TZVPP, G = -76.437361 |
| 10.14469/hpc/14265 | Methanetriol tetramer, TS for water loss via 8-ring, iso -1064.728942 (-1064.731061 lowest) IRC |
| 10.14469/hpc/14266 | Methanetriol tetramer, TS for water loss via 10-ring, G = -1064.722760 (-1064.731061 lowest 8-ring TS) DDG= +5.3 IRC |
| 10.14469/hpc/14267 | Methanetriol tetramer, TS for water loss, G = -1064.731061 (-1,064.76114) DG = 18.88 IRC |
| 10.14469/hpc/14249 | COLRUT TS for water elimination, G = -266.131999, DG =36.6 |
| 10.14469/hpc/14237 | COLRUT, wB97XD/(Def2TZVPP G = -266.190285, DG = +14.5 |
| 10.14469/hpc/14240 | Formic acid wB97XD/Def2-TZVPP, ==> CF3 G = -526.872004 => -603.309365 |
| 10.14469/hpc/14254 | Methanetriol trimer TS for loss of water, G = -798.532223 (-798.570855 DG = 24.2 |
| 10.14469/hpc/14235 | Formic acid CCSD(T)/Def2-TZVPP, G = -189.498998 |
| 10.14469/hpc/14244 | COLRUT, wB97XD/(Def2TZVPP => C(CF3)3 G = -1316.759342, DG = 13.6 |
| 10.14469/hpc/14246 | COLRUT NBO for double good anomeric? |
| 10.14469/hpc/14247 | COLRUT, CCSD(T)/(Def2TZVPP,G = -265.809065 DG = 14.49 |
| 10.14469/hpc/14250 | COLRUT TS for water elimination via dimer, G = -532.338076 (-532.38057), DG = 26.7 |
| 10.14469/hpc/14251 | COLRUT 2D Scan wB97XD/Def2-TZVPP 1-7-5-6 Frozen |
| 10.14469/hpc/14252 | COLRUT TS for water elimination via dimer, G = -532.338076 (-532.38057), DG = 26.7 IRC |
| 10.14469/hpc/14257 | COLRUT 2D Scan wB97XD/Def2-TZVPP, maxstep=10 |
| 10.14469/hpc/14259 | Methanetriol trimer G = -798.532223 (-798.570855 DG = 24.2 IRC |
| 10.14469/hpc/14260 | Methanetriol tetramer, TS for water loss, G = -1064.731061 (-1,064.76114) DG = 18.88 |
| 10.14469/hpc/14261 | Methanetriol tetramer, TS for water loss, iso -1064.728942 (-1064.731061 lowest) |
| 10.14469/hpc/14262 | Methanetriol tetramer, TS for water loss, G = -1064.731061 (-1,064.76114) DG = 18.88 IRC |
| 10.14469/hpc/14234 | Formic acid CCSD/Def2-TZVPP, G = -189.472557 |
| 10.14469/hpc/14238 | Formic acid wB97XD/Def2-TZVPP, G = -189.776006 => -266.213367 |
| 10.14469/hpc/14241 | COLRUT, wB97XD/(Def2TZVPP => CF3 G = -603.294314 DG = 9.4 |
| 10.14469/hpc/14258 | Methanetriol teramer TS for loss of water, G = -1064.722760 (-1,064.76114) DG = 24.1 |
| 10.14469/hpc/14263 | Methanetriol tetramer, TS for water loss, iso1 G = -1064.730449 (-1064.731061 lowest), IRC |