Spivey
DOI: 10.14469/hpc/12683 Metadata
Created: 2023-06-13 14:22
Last modified: 2024-10-10 16:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
G16 calculations
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/2001 | Conf2 TPSSh Def2-TZVPP + CHCl3 (lower?) optrot |
| 10.14469/hpc/2003 | Conf2 cam-b3lyp Def2-TZVPP + CHCl3 (lower?) optrot |
| 10.14469/hpc/1902 | Cat1 Conf2 wB97XD Def2-TZVPP + CHCl3 |
| 10.14469/hpc/1921 | Conf1, wB97XD/Def2-TZVPP + CHCl3, VCD NMR |
| 10.14469/hpc/2041 | Conf5 wB97XD/Def2-TZVPP VCD NMR |
| 10.14469/hpc/2042 | Conf5 wB97XD/Def2-TZVPP VCD NMR |
| 10.14469/hpc/2043 | Conf7 wB97XD/Def2-TZVPP VCD NMR |
| 10.14469/hpc/2044 | Conf5 wB97XD/Def2-TZVPP VCD NMR |
| 10.14469/hpc/2045 | Conf5 wB97XD/Def2-TZVPP VCD NMR |
| 10.14469/hpc/2048 | Conf7 wB97XD/Def2-TZVPP VCD NMR |
| 10.14469/hpc/2147 | sulfonylated_cat_EN1_charged_conf2.3 B3LYP/6-311++g(d,p) dispersion toluene freq |
| 10.14469/hpc/2684 | HDA-2+4 mechanism, TS |
| 10.14469/hpc/2685 | HDA-2+4 mechanism, Reactant |
| 10.14469/hpc/4520 | HDA-2+4 mechanism, TS1, cis + HCl, p=NH2 CASSCF(12,12) -1318.29262 |
| 10.14469/hpc/4017 | HDA-2+4 mechanism, Reactant, trans + HCl, p=NH2 HCl form, rotated -1324.253020 |
| 10.14469/hpc/4018 | HDA-2+4 mechanism, Reactant, trans + HCl, p=CN HCl form, rotated -1361.169011 |
| 10.14469/hpc/4155 | HDA-2+4 mechanism,TS2, cis + HCl, p=OMe IRC |
| 10.14469/hpc/4159 | HDA-2+4 mechanism, TS, trans, p=Me -847.295935 |
| 10.14469/hpc/4160 | HDA-2+4 mechanism, TS, trans, p=Me -847.295935 |
| 10.14469/hpc/4161 | HDA-2+4 mechanism, TS, trans, p=Me -847.295935 |
| 10.14469/hpc/8132 | 7a to 7, to show 7a 2D scan |
| 10.14469/hpc/12687 | Pinacol rearrangement, Def2-TZVPP, ring migration, Me migration, G = -465.372994 |
| 10.14469/hpc/12688 | Pinacol rearrangement, Def2-TZVPP, ring migration, G = -465.372219 |
| 10.14469/hpc/12689 | Pinacol rearrangement, Def2-TZVPP, ring migration, G = -465.372219 |
| 10.14469/hpc/12690 | Pinacol rearrangement, Def2-TZVPP, ring migration, G = -465.372219 |
| 10.14469/hpc/12708 | Pinacol rearrangement, rotation about HO-CC bond |
| 10.14469/hpc/12710 | Pinacol rearrangement, rotation about HO-CC bond, TSat rotamer maximum energy, orthogonal, saddle=2 --311.475916 |
| 10.14469/hpc/12712 | Pinacol rearrangement, minimum for rotation about HO-CC bond, G =-311.486523, 360 rotation |
| 10.14469/hpc/12711 | Pinacol rearrangement TS, minimum for rotation about HO-CC bond, G = -311.486523 |
| 10.14469/hpc/12709 | Pinacol rearrangement, rotation about HO-CC bond t orthogonal position, TS saddle=2 -311.479261 |
| 10.14469/hpc/12713 | Pinacol rearrangement, rotation about HO-CC bond t orthogonal position, TS saddle=2 -311.479261 DG = 4.6 rotation |
| 10.14469/hpc/12714 | Pinacol rearrangement, rotation about HO-CC bond, TSat rotamer maximum energy, orthogonal, saddle=2 --311.475916, DG = 6.7 rotation |
| 10.14469/hpc/12715 | HydroxyPinacol rearrangement, |
| 10.14469/hpc/12716 | HydroxyPinacol rearrangement, IRC |
| 10.14469/hpc/12717 | Pinacol rearrangement, Def2-TZVPP, G = -387.949686 Me => H, with OH2 leaving group |
| 10.14469/hpc/12720 | Pinacol rearrangement, Def2-TZVPP, G = -387.949686 Me => H, with OH2 leaving group IRC |
| 10.14469/hpc/12721 | Pinacol rearrangement, Def2-TZVPP, G = -387.949686 Me => H, with OH2 leaving group and OH substitution, IRC |
| 10.14469/hpc/12722 | Pinacol rearrangement, Def2-TZVPP, 3Me => 3H |
| 10.14469/hpc/12723 | HydroxyPinacol rearrangement, 3Me => 3H |
| 10.14469/hpc/12724 | HydroxyPinacol rearrangement, 3Me => 3H, IRC |
| 10.14469/hpc/12728 | 2,3-dimethylbutane-1,2,3-triol 1-OH protonated, G = -463.208816 |
| 10.14469/hpc/12729 | 2,3-dimethylbutane-1,2,3-triol 3-OH protonated, G = -463.207812 |
| 10.14469/hpc/12730 | 2,3-dimethylbutane-1,2,3-triol 2-OH protonated, G = -463.208084 |
| 10.14469/hpc/12731 | 2,3-dimethylbutane-1,2,3-triol rearrangement, TS for 1,2-migration, G = -386.738902 + H2O |
| 10.14469/hpc/13114 | Pinacol, step 20 on reaction path, NBO |
| 10.14469/hpc/13115 | Pinacol, step 40 on reaction path, NBO |
| 10.14469/hpc/13116 | Pinacol, step 60 on reaction path, NBO |
| 10.14469/hpc/13117 | Pinacol, step 80 on reaction path, NBO |
| 10.14469/hpc/13118 | Pinacol, step 100 on reaction path, NBO |
| 10.14469/hpc/13119 | Pinacol, step 110 on reaction path, NBO |
| 10.14469/hpc/13120 | Pinacol, step 120 on reaction path, NBO |
| 10.14469/hpc/13121 | Pinacol, step 130 on reaction path, NBO |
| 10.14469/hpc/13113 | Pinacol, step 1 on reaction path, NBO |