Project Amide.
DOI: 10.14469/hpc/10513 Metadata
Created: 2022-05-20 06:40
Last modified: 2023-02-22 12:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Portal project
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10580 | BOB cycle, o-H-Ph-B and acetic acid TS4@wB97XD, G =-1465.957258 |
| 10.14469/hpc/10660 | BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, TS4 @wB97XD, extra acid and amine removed G = -1681.587955 |
| 10.14469/hpc/10661 | BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, wB97XD, GS extra acid and amine removed G = -1681.606199 |
| 10.14469/hpc/10678 | OB cycle, o-H-Ph-B and benzoic acid, IO@wB97XD, G = -2041.078625 |
| 10.14469/hpc/10683 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, IO@b3lyp+gd3bj, freq |
| 10.14469/hpc/10695 | Neutral acid fragment, CCSD/Def2-SVPP, G = -189.094367 |
| 10.14469/hpc/10581 | BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, wB97XD, GS -2198.206481 |
| 10.14469/hpc/10589 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, TS4, wB97XD G = -2512.495807 |
| 10.14469/hpc/10633 | BOB cycle, o-H-Ph-B and o-Cl-benzoic acid, GS@wB97XD, G = -3419.886154 |
| 10.14469/hpc/10684 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, IO@wB97XD, G = -2512.563063 |
| 10.14469/hpc/10696 | Neutral amine fragment, CCSD/Def2-SVPP, G = -95.405293 |
| 10.14469/hpc/10565 | BOB cycle, o-H-Ph-B and benzoic acid, TS4@wB97XD G = -2041.013747 |
| 10.14469/hpc/10697 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, TS4 @wB97XD, new position for acid, SVPP, IRC, reverse |
| 10.14469/hpc/10601 | BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, TS4 @wB97XD, G = -2198.173599 |
| 10.14469/hpc/10676 | BOB cycle, o-H-Ph-B and benzoic acid, IO@b3lyp+GD3BJ, G = -2041.964934 |
| 10.14469/hpc/10602 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, GS@wB97XD freq |
| 10.14469/hpc/10640 | BOB cycle, o-H-Ph-B and benzoic acid, TS4 @wB97XD, new position for acid, G = -2041.023852 |
| 10.14469/hpc/10706 | BOB cycle, o-H-Ph-B and o-Cl-benzoic acid, GS@wB97XD, extra acid and amine removed, G = -2443.671046 |
| 10.14469/hpc/10603 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, GS@B3LYP+GD3BJ G = -2513.609505 |
| 10.14469/hpc/10754 | BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, TS4 @wB97XD, new position for acid, G = -2198.190878 |
| 10.14469/hpc/10694 | Neutral B-O-B fragment, CCSD/Def2-SVpp, G = -468.160801, total = -752.660461 |
| 10.14469/hpc/11207 | Ionic CCSD, B3LYP+GD3+BJ/Def2-TZVPP, DCM, Neutral B-O-B fragment, G = -470.117285 |
| 10.14469/hpc/11208 | Ionic CCSD, B3LYP+GD3+BJ/Def2-TZVPP, DCM G = -755.850346 |
| 10.14469/hpc/11324 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, TS4@b3lyp+GD3+BJ, extra acid and amine removed, G = -1996.776773 |
| 10.14469/hpc/10549 | BOB cycle, o-H-Ph-B and benzoic acid, TS4,@B3LYP+GD3BJ, G =-2041.899969 |
| 10.14469/hpc/10729 | BOB cycle, o-H-Ph-B and o-Cl-benzoic acid, TS4@wB97XD, extra acid and amine removed, G = -2443.653533 |
| 10.14469/hpc/11203 | Ionic CCSD, B3LYP+GD3+BJ/Def2-SVPP, DCM, Neutral acid fragment, G = -189.847869 |
| 10.14469/hpc/11325 | BOB cycle, o-H-Ph-B and benzoic acid, GS@B3LYP+GDsBJ removed from MeNH2, G = -95.871542 ( -1525.112929 original) |
| 10.14469/hpc/10656 | BOB cycle, o-H-Ph-B and benzoic acid, GS@B3LYP+GDsBJ, extra amine and acid removed, G = -1525.112929 |
| 10.14469/hpc/11716 | OB cycle, o-Cl-Ph-B and benzoic acid, TS4 @wB97XD, new position for acid, G = -2960.265437 |
| 10.14469/hpc/10698 | Ionic CCSD, G = -752.691926, DG 19.7 compared to Neutral isomer, DG 29.6 vs Neutral supermolecule |
| 10.14469/hpc/11204 | Ionic CCSD, B3LYP+GD3+BJ/Def2-SVPP, DCM, Neutral amine fragment, G = -95.871543 |
| 10.14469/hpc/11380 | TS4 from alex for C-O break, rotamer6, Def2-SVPP, B-Ph instead of B-OMe, G = -924.250103, DG = 30.6 |
| 10.14469/hpc/10555 | BOB cycle, o-H-Ph-B and benzoic acid, GS@wB97XD G =-2041.044647 |
| 10.14469/hpc/10556 | BOB cycle, o-H-Ph-B and acetic acid, GS@wB97XD G =-1465.981848 |
| 10.14469/hpc/10557 | BOB cycle, o-F-Ph-B and phenylbenzoic acid, Reactant@wB97XD, G = -2239.581242 |
| 10.14469/hpc/10570 | BOB cycle, o-F-Ph-B and phenylbenzoic acid, TS4 @wB97XD, G = -2239.547869 |
| 10.14469/hpc/10571 | BOB cycle, o-H-Ph-B and acetic acid, GS@B3LYP+GD3BJ G = -1466.591207 |
| 10.14469/hpc/10573 | BNB cycle, o-H-Ph-B and benzoic acid, GS@wB97XD, G = -2041.027553 (-2041.044647 for BOB) DG =+10.7 |
| 10.14469/hpc/10574 | BOB cycle, o-H-Ph-B and acetic acid TS4@wB97XD, G = -1465.958390 |
| 10.14469/hpc/10558 | BOB cycle, o-H-Ph-B and acetic acid, TS@B3LYP+GD3BJ G = -1466.565843 |
| 10.14469/hpc/10572 | BOB cycle, o-Br-Ph-B and phenylbenzoic acid, GS@wB97XD G = -7188.300249 |
| 10.14469/hpc/10588 | BOB cycle, o-Br-Ph-B and benzoic acid, TS4 @wB97XD G = -7188.267530 |
| 10.14469/hpc/10592 | BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, TS4 @wB97XD, G = -2198.173077, long bond |
| 10.14469/hpc/10609 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, GS@wB97XD G = -2512.520980 |
| 10.14469/hpc/10611 | BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, TS4@B3LYP+GD3BJ G = -2199.128063 |
| 10.14469/hpc/10587 | BNB cycle, o-H-Ph-B and benzoic acid, TS4@wB97XD G = -2040.998328 (-2041.013747 for BOB, DDG = 9.7 |
| 10.14469/hpc/10610 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, TS4@B3LYP+GD3BJ, G = -2513.582545 |
| 10.14469/hpc/10615 | BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, GS@B3LYP+GD3BJ G = -2199.160838 |
| 10.14469/hpc/10616 | BOB cycle, 2,6-OH-Ph-B and benzoic acid, GS@wB97XD, G = -2341.985663 |
| 10.14469/hpc/10628 | BOB cycle, o-H-Ph-B and benzoic acid, GS @wB97XD, extra amine and acid removed G = -1524.445076 |
| 10.14469/hpc/10631 | BOB cycle, o-H-Ph-B and benzoic acid, TS4 @wB97XD, extra amine and acid removed, G = -1524.425090 |
| 10.14469/hpc/10634 | BOB cycle, 2,6-di-OH-Ph-B and benzoic acid, TS4, wB97XD G = -2341.968802 |
| 10.14469/hpc/10652 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, TS4@wB97XD extra acid and amine removed G = -1995.907761 |
| 10.14469/hpc/10658 | BOB cycle, o-H-Ph-B and benzoic acid, TS4,@B3LYP+GD3BJ, extra acid and amine removed, G =-1525.091067 |
| 10.14469/hpc/10659 | BOB cycle, o-H-Ph-B and o-Cl-benzoic acid, TS4@wB97XD, Cl position 1 .40466 G =-3419.859337 DG = 16.82 |
| 10.14469/hpc/10657 | BOB cycle, o-H-Ph-B and o-Cl-benzoic acid, TS4@wB97XD, position 2, G = -3419.858960 |
| 10.14469/hpc/10662 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, TS4 @wB97XD, new position for acid, G =-2512.518238 |
| 10.14469/hpc/10663 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, GS@wB97XD extra acid and amine removed freq |
| 10.14469/hpc/10675 | BOB cycle, 2,6-di-OH-Ph-B and benzoic acid, TS4, wB97XD, extra acid and amine removed, G = -1825.376158 |
| 10.14469/hpc/10677 | BOB cycle, o-H-Ph-B and o-Cl-benzoic acid, TS4@wB97XD, position 2, new position for acid, G = -3419.866220 |
| 10.14469/hpc/10681 | BOB cycle, o-H-Ph-B and benzoic acid, TS4@B3LYP+GD3+BJ, new position for acid |
| 10.14469/hpc/10682 | BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, TS4 @B3LYP+GD3+BJ, new position for acid, G = -2513.604848 |
| 10.14469/hpc/10687 | Ionic G = -754.644210 (Neutral G = -754.591528) DG = 33.0 |
| 10.14469/hpc/10700 | BOB cycle, 2,6-di-Cl-Ph-B and benzoic acid, TS4 @wB97XD, new position for acid, G = -3879.506340 |
| 10.14469/hpc/11653 | BOB cycle, o-Cl-Ph-B and benzoic acid, GS@wB97XD, extra acid and two amine removed, C2-symmetry, G = -2347.848933 |