Computational data for "A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2".
DOI: 10.14469/hpc/10193 Metadata
Created: 2022-03-08 12:25
Last modified: 2022-03-15 06:42
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 DFT calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/8168 | A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/8151 | Me3P Def2-TZVPPD/SCRF=DCM, G = -461.040343 |
| 10.14469/hpc/8152 | Me3P-CC Def2-TZVPPD/SCRF=DCM, G = -537.152259 (-536.920225) DG = 145.6 2x = -1,074.304518 |
| 10.14469/hpc/8154 | MeCl Def2-TZVPPD/SCRF=DCM, G = -500.114362 + CC (-75.879882) = -575.994244 |
| 10.14469/hpc/8177 | Me2S-CC-OPh 1,1 Def2-TZVPPD, TS, G = -860.750788 |
| 10.14469/hpc/8153 | MeCl-CC Def2-TZVPPD/SCRF=DCM, G = -576.090046 2x = -1,152.180092, DDG = 60.1 (-28 ~32) |
| 10.14469/hpc/8155 | MeCl-CC Dimerisation Def2-TZVPPD/SCRF=DCM, G = -1152.146646, DG = 21.0, IRC |
| 10.14469/hpc/8179 | Me2S-CC 1,1-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, G = -1108.022629 IRC |
| 10.14469/hpc/8156 | MeCl-CC Dimerisation Def2-TZVPPD/SCRF=DCM, G = -1152.146646, DG = 21.0 |
| 10.14469/hpc/8157 | MeCl-CC 1,1-Dimerisation Def2-TZVPPD/SCRF=DCM, G = -1152.143950 |
| 10.14469/hpc/8158 | MeCl-CC 1,1-Dimerisation Def2-TZVPPD/SCRF=DCM IRC |
| 10.14469/hpc/8159 | Me2S-CC 1,1-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, G = -1108.022629 |
| 10.14469/hpc/8160 | Me2Se-CC 1,1-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, G = -5114.846938 |
| 10.14469/hpc/8163 | Me2Te-CC 1,1-dimerisation wB97XD/Def2-TZVPPD, G = -847.824638 |
| 10.14469/hpc/8167 | Me2S-CC-OPh 1,2 Def2-TZVPPD, TS, G = -860.778169 |
| 10.14469/hpc/8148 | Me3P-CC Dimerisation, Def2-SVPD/SCRF=DCM, G = -1073.584327, DG = 32.4 |
| 10.14469/hpc/9865 | Me2S-CC + Dihydroanthracene, 1,1 TS G = -1094.521364 |
| 10.14469/hpc/8147 | Me3P Def2-SVPD, SCRF=DCM, G= -460.795041 + -75.879882 = -536.674923 DG = 89.8 |
| 10.14469/hpc/8146 | Me3P-CC Def2-SVPD/SCRF=DCM, G = -536.817961 |
| 10.14469/hpc/8145 | Me2S-CC-OPh 1,2 Def2-SVPD Reactant G = -860.176413 |
| 10.14469/hpc/10181 | PhI, reactant Def2-TZVPPD/SCRF=DCM G = -529.375172 |
| 10.14469/hpc/10180 | PhIC2, reactant Def2-TZVPPD/SCRF=DCM G = -605.369217 |
| 10.14469/hpc/8142 | Me2S-CC-OPh 1,2 Def2-SVPD IRC |
| 10.14469/hpc/8141 | Me2S-CC 2nd stage wB97XD/Def2-TZVPPD SCRF=DCM, G =-1108.115085 (50.9 lower than TS1) IRC, phase=(1,2) |
| 10.14469/hpc/8138 | Me2S-CC-OPh 1,2 Def2-SVPD G = -860.145982 |
| 10.14469/hpc/8124 | Me2Se-CC dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, (Ci symmetry) G = -5114.855078, DDG = 28.1 |
| 10.14469/hpc/8121 | Me2Te-CC dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, (Ci symmetry) G = -847.838789 (Reactant =-847.881032) DG = 26.5 |
| 10.14469/hpc/9864 | React, Me2S-CC + Dihydroanthracene G = -1094.594027 |
| 10.14469/hpc/8119 | Me2S-CC 2nd stage wB97XD/Def2-TZVPPD SCRF=DCM, G =-1108.115085 (50.9 lower than TS1) |
| 10.14469/hpc/8286 | Me2O-CC 1,1-dimerisation, G = -461.925740, DG = 23.7 IRC |
| 10.14469/hpc/8117 | Me2S-CC dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, (Ci symmetry) IRC |
| 10.14469/hpc/8283 | Me2S-CC-OPh 1,2 Def2-TZVPPD, TS, IRC |
| 10.14469/hpc/8116 | Me2Te wB97XD/Def2-TZVPPD, SCRF=DCM, G -347.884337 |
| 10.14469/hpc/8282 | Py-CC-OPh 1,2-dimerisation, Def2-TZVPPD, SCRF=DCM, G = -631.024907 |
| 10.14469/hpc/8115 | Me2Te-CC wB97XD/Def2-TZVPPD, SCRF=DCM, G = -423.940516 (isolated -423.764219 = 110.7) Me2Te+CC+ Me2TeCC =-847.704735 |
| 10.14469/hpc/8114 | Me2Se-CC wB97XD/Def2-TZVPPD, SCRF=DCM, G = -2557.449900 |
| 10.14469/hpc/8113 | Me2Se wB97XD/Def2-TZVPPD, SCRF=DCM, G =-2481.402547 Me2Se +CC = -2,557.282429 |
| 10.14469/hpc/8110 | Ar2S-CC monomer wB97XD/Def2-TZVPPD SCRF=DCM, G = -936.221259, 2 = -1872.442518, Ar2SCC + Ar2 + CC = -1872.295871 |
| 10.14469/hpc/8109 | Ar2S-CC 1,2-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, (Ci symmetry) TS G = -1872.399602 |
| 10.14469/hpc/8108 | Ar2S C2v, wB97XD/Def2-TZVPPD SCRF=DCM, G = -860.194730 |
| 10.14469/hpc/8107 | Me2S-CC monomer, G =-554.038643, 2* = -1,108.077286 |
| 10.14469/hpc/8106 | CC wB97XD/Def2-TZVPPD SCRF=DCM, G = -75.879882. Total separated -553.867227 |
| 10.14469/hpc/8105 | Me2S wB97XD/Def2-TZVPPD SCRF=DCM, G = -477.987345 |
| 10.14469/hpc/8276 | Me2O-CC 1,1-dimerisation, G = -461.925740, DF = 23.7 |
| 10.14469/hpc/8275 | Me2O reactant G = -154.989907, 2x = -230.869789, 70.3 |
| 10.14469/hpc/8273 | Me2O-CC 1,2-dimerisation, G = -461.924414, 24.6 |
| 10.14469/hpc/8271 | Me2O-CC reactant G = -230.981773, *2 = -461.963546 |
| 10.14469/hpc/8100 | Me2S-CC dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, (Ci symmetry) G = -1108.033959 |
| 10.14469/hpc/8268 | MeF2I-CC 1,2-dimerisation, Def2-TZVPPD, G = -1226.694673, IRC, forward |
| 10.14469/hpc/8266 | MeF2I-CC 1,1-OPh, TS, G = -920.093724 |
| 10.14469/hpc/8265 | MeI-CC 1,2-dimerisation, Def2-TZVPPD, G = -827.34593, IRC, reverse |
| 10.14469/hpc/8264 | MeI-CC 1,2-dimerisation, Def2-TZVPPD, G = -827.345930, IRC, forward |
| 10.14469/hpc/8263 | MeF2I-CC 1,2-dimerisation, Def2-TZVPPD, G = -1226.694673, IRC, reverse |
| 10.14469/hpc/8262 | MeF2I-CC 1,1-dimerisation, Def2-TZVPPD, G = -1226.682353 IRC, reverse |
| 10.14469/hpc/8261 | MeF2I-CC 1,2-OPh, TS, G = -920.098661 |
| 10.14469/hpc/8253 | MeF2I-CC 1,1-dimerisation, Def2-TZVPPD, G = -1226.682353 IRC, forward |
| 10.14469/hpc/8252 | Pyridinium-CC; dimerisation, Def2-TZVPPD, reactant, G = -248.228204 |
| 10.14469/hpc/8251 | MeF2I-CC 1,2-dimerisation, Def2-TZVPPD, G = -1226.694673 |
| 10.14469/hpc/9892 | C2 G = -75.790395 |
| 10.14469/hpc/8250 | Py-CC 1,1-dimerisation, Def2-TZVPPD, G = -648.524263 |
| 10.14469/hpc/8249 | MeF2I Def2-TZVPPD, G -537.374147 |
| 10.14469/hpc/8248 | MeI-CC, G = -413.690077 |
| 10.14469/hpc/8247 | Py-CC 1,2-dimerisation, Def2-TZVPPD, G = -648.526431 |
| 10.14469/hpc/8246 | Me2S-CC-OPh 1,1 Def2-TZVPPD, TS, G = -860.750788 => -860.773300 |
| 10.14469/hpc/9884 | CF3F2I-CC 1,2-dimerisation, Def2-TZVPPD, G = -1822.241919 DG = 11.1 |
| 10.14469/hpc/8245 | MeF2I-CC reactant, Def2-TZVPPD, G = -613.357322 |
| 10.14469/hpc/8236 | Ar2S-CC 1,2-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, (Ci symmetry) IRC |
| 10.14469/hpc/8244 | MeF2I-CC 1,1-dimerisation, Def2-TZVPPD, G = -1226.682353 |
| 10.14469/hpc/9887 | CF3F2I-CC 1,1-dimerisation, Def2-TZVPPD, G = -1822.225688 |
| 10.14469/hpc/9883 | CF3F2I-CC reactant, Def2-TZVPPD, G = -911.129795, 2G = -1,822.25959 |
| 10.14469/hpc/8233 | MeF-CC 1,1-dimerisation, Def2-TZVPPD, IRC |
| 10.14469/hpc/8232 | MeBr-CC 1,2-dimerisation, Def2-TZVPPD, G = -5380.174492 |
| 10.14469/hpc/8224 | Ar2S-CC 1,1-dimerisation wB97XD/Def2-TZVPPD |
| 10.14469/hpc/8231 | MeBr-CC 1,1-dimerisation, Def2-TZVPPD, G = -5380.170459 |
| 10.14469/hpc/8230 | MeI-CC 1,1-dimerisation, Def2-TZVPPD, G = -827.340998 |
| 10.14469/hpc/10184 | PhIC2, Def2-TZVPPD/SCRF=DCM, 1,1-substitution reaction G = -1210.701586 |
| 10.14469/hpc/8242 | MeI-CC 1,2-dimerisation, Def2-TZVPPD, G = -827.345930 |
| 10.14469/hpc/8229 | MeF Def2-TZVPPD, G = -139.750770 |
| 10.14469/hpc/10183 | PhIC2, Def2-TZVPPD/SCRF=DCM, 1,2-substitution reaction, G = -1210.707251 |
| 10.14469/hpc/8228 | MeF-CC 1,2-dimerisation, Def2-TZVPPD, IRC |
| 10.14469/hpc/8241 | MeI, G =-337.692210 |
| 10.14469/hpc/8164 | Me3P-CC 1,1-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, G = -1074.231749 |
| 10.14469/hpc/8170 | Me2S-CC-OPh 1,2 Def2-TZVPPD, Reactant G -860.807725 |
| 10.14469/hpc/8176 | PhO radical, Def2-TZVPPD/SCRF=DCM, G = -306.778360 |
| 10.14469/hpc/8189 | Me2S-CC 1,1-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, 2nd phase, 3-7 G = -1108.064236, IRC |
| 10.14469/hpc/8192 | Me2S-CC 1,1-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, 2nd phase, 1-8 G = -1108.072244, IRC |
| 10.14469/hpc/8240 | MeBr, G -2614.121543 |
| 10.14469/hpc/9870 | Me2S-CC + Dihydroanthracene, 1,2 TS G = -1094.549341 |
| 10.14469/hpc/8238 | Py-CC 1,2-dimerisation, Def2-TZVPPD, reactant, G = -324.286085 |
| 10.14469/hpc/8225 | MeF-CC-OPh 1,2 Def2-TZVPPD, TS, G = -431.319081 |
| 10.14469/hpc/8226 | MeF-CC dimerisation, 1,2 Def2-TZVPPD, reactant, G = -215.671419, 2G = -431.342838 |
| 10.14469/hpc/8239 | MeBr-CC, G = -2690.102725 |
| 10.14469/hpc/8227 | MeF-CC 1,1-dimerisation, Def2-TZVPPD, G = -431.322316 DG = 12.9 |
| 10.14469/hpc/10196 | 4-phenylPy-CC 1,2-dimerisation, Def2-TZVPPD, reactant, G = -555.272101 |
| 10.14469/hpc/10210 | 4-phenylPy-CC-OPh 1,1-substitution, Def2-TZVPPD, SCRF=DCM, G = -862.012214 |
| 10.14469/hpc/10220 | 4-phenylPy-CC 1,1-dimerisation, Def2-TZVPPD, G = -1110.495183 |
| 10.14469/hpc/10221 | 1,1-4-phenylPyridinium-CC + Dihydroanthracene, TS G =-1095.756682 |
| 10.14469/hpc/10225 | 4-phenylPy-CC 1,2-dimerisation, Def2-TZVPPD, G = -1110.498714 |
| 10.14469/hpc/10237 | Reactant, -4-phenylPyridinium-CC + Dihydroanthracene, G = -1095.836652 |
| 10.14469/hpc/10238 | 4-phenylPy-CC-OPh 1,2-dimerisation, Def2-TZVPPD, SCRF=DCM, G = -1092.994494 |
| 10.14469/hpc/10250 | 1,2-4-phenylPyridinium-CC + Dihydroanthracene TS G = -1095.790826 |