Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
---|---|---|---|---|
phenyl anion | C6H5- | → | C5H6 | Propellane |
Bonding changes |
---|
Bond type H-C changed by +1 Bond type C:C lost 6 Bond type C-C gained 7 |
composite | G1 | -98536 |
---|---|---|
G2MP2 | -98511 | |
G2 | -98537 | |
G3 | -98661 | |
G3B3 | -98664 | |
CBS-Q | -98549 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -96484 | -97581 | -97581 | -98130 | -98031 | -98027 | -98092 | -98076 | -98073 | -98029 | -98109 | -98062 | -98096 | -98095 | -98113 | -98113 | |
density functional | LSDA | -96518 | -97554 | -97554 | -98096 | -98038 | -98037 | -98110 | -98107 | -98105 | -98047 | -98141 | -98074 | -98131 | -98122 | -98152 | ||
BLYP | -97081 | -98105 | -98105 | -98665 | -98617 | -98615 | -98698 | -98687 | -98685 | -98628 | -98724 | -98661 | -98712 | |||||
B1B95 | -97064 | -98079 | -98079 | -98630 | -98558 | -98558 | -98622 | -98612 | -98610 | -98564 | -98646 | -98595 | -98632 | -98634 | -98651 | |||
B3LYP | -97115 | -98147 | -98147 | -98702 | -98641 | -98639 | -98715 | -98706 | -98704 | -98651 | -98742 | -98683 | -98730 | -98730 | -98752 | |||
B3LYPultrafine | -98641 | -98682 | -98730 | -98730 | -98752 | |||||||||||||
B3PW91 | -97069 | -98088 | -98088 | -98641 | -98575 | -98573 | -98638 | -98633 | -98630 | -98582 | -98664 | -98612 | -98652 | |||||
mPW1PW91 | -97083 | -98104 | -98104 | -98657 | -98588 | -98586 | -98652 | -98645 | -98643 | -98595 | -98676 | -98625 | -98664 | -98664 | -98683 | |||
M06-2X | -97096 | -98101 | -98101 | -98651 | -98568 | -98566 | -98631 | -98624 | -98622 | -98576 | -98658 | -98608 | -98648 | -98646 | -98665 | |||
PBEPBE | -97201 | -97994 | -97994 | -98553 | -98496 | -98494 | -98569 | -98557 | -98555 | -98503 | -98591 | -98536 | -98579 | -98582 | -98603 | |||
PBEPBEultrafine | -98496 | -98536 | -98578 | -98582 | -98602 | |||||||||||||
PBE1PBE | -96988 | -98010 | -98010 | -98564 | -98493 | -98493 | -98558 | -98549 | -98546 | -98499 | -98581 | -98530 | -98569 | -98569 | -98588 | |||
HSEh1PBE | -96999 | -98021 | -98021 | -98575 | -98504 | -98502 | -98795 | -98561 | -98559 | -98510 | -98594 | -98541 | -98581 | -98581 | -98600 | |||
TPSSh | -98613 | |||||||||||||||||
wB97X-D | -98095 | -98580 | -98645 | -98636 | -98669 | -98651 | -98656 | -98674 | ||||||||||
B97D3 | -98060 | -98556 | -98628 | -98615 | -98657 | -98652 | -98639 | -98662 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -96561 | -97705 | -97705 | -98262 | -98300 | -98283 | -98372 | -98366 | -98350 | -98351 | -98613 | -98328 | -98435 | -98399 | -98692 | ||
MP2=FULL | -96562 | -97709 | -97709 | -98265 | -98312 | -98294 | -98383 | -98414 | -98397 | -98356 | -98657 | -98334 | -98467 | -98403 | -98735 | |||
MP3 | -98312 | |||||||||||||||||
MP4 | -97728 | -98335 | -98380 | -98639 | -98358 | -98468 | -98425 | |||||||||||
MP4=FULL | -97733 | -98347 | -98430 | -98363 | -98725 | -98429 | ||||||||||||
Configuration interaction | CID | -97912 | -97912 | -98462 | -98221 | -98505 | ||||||||||||
CISD | -97912 | -97912 | -98463 | -98223 | -98274 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -97725 | -97725 | -98283 | -98316 | -98298 | -98379 | -98376 | -98359 | -98359 | -98619 | -98339 | -98438 | -98399 | ||||
QCISD(T) | -98335 | -98638 | -98358 | -98688 | -98424 | |||||||||||||
Coupled Cluster | CCD | -97722 | -97722 | -98278 | -98308 | -98291 | -98371 | -98370 | -98353 | -98354 | -98615 | -98334 | -98433 | -98395 | ||||
CCSD | -98314 | -98619 | -98338 | -98663 | -98622 | |||||||||||||
CCSD=FULL | -98551 | -98664 | -98343 | -98402 | ||||||||||||||
CCSD(T) | -98638 | -98358 | -98465 | |||||||||||||||
CCSD(T)=FULL | -98346 | -98684 | -98363 | -98723 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -13103 | -13005 | -13126 | -13050 | -98171 | -98170 | -98108 | ||
density functional | B3LYP | -13477 | -13417 | -13513 | -13467 | -98737 | -98736 | -98742 | ||
PBEPBE | -98590 | |||||||||
Moller Plesset perturbation | MP2 | -13214 | -13258 | -13476 | -13545 | -98295 | -98296 | -98447 |