III.D.11. |
Calculated Proton Affinity
Name | Species | Species | Name | |
---|---|---|---|---|
Phosphine | PH3 | → | H2CO+ | formaldehyde cation |
Bonding changes |
---|
Bond type H-P lost 3 Bond type C=O gained 1 Bond type H-C gained 2 |
Proton Affinities in kJ/mol
composite | G2 | -600568 |
---|---|---|
G3 | -601109 | |
G3B3 | -601100 | |
G3MP2 | -600562 | |
G4 | -601096 | |
CBS-Q | -600554 |
Proton Affinities in kJ/mol
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -594773 | -598159 | -598442 | -601073 | -601050 | -601056 | -601055 | -601028 | -601042 | -601046 | -601030 | -601013 | -601076 | -601034 | -601026 | -601068 | -601033 | -601025 | -601041 | -601066 | -601032 |
density functional | LSDA | -597499 | -597780 | -600424 | -600425 | -600424 | -600413 | -600451 | -600404 | -600446 | ||||||||||||
BLYP | -594966 | -598365 | -598624 | -601303 | -601286 | -601290 | -601292 | -601277 | -601286 | -601276 | -601278 | -601248 | -601313 | -601272 | -601307 | -601271 | -601278 | -601306 | -601271 | |||
B1B95 | -595153 | -598806 | -598806 | -601469 | -601451 | -601442 | -601454 | -601434 | -601443 | -601442 | -601443 | -601418 | -601473 | -601435 | -601467 | -601435 | -601441 | -601441 | ||||
B3LYP | -595021 | -598413 | -598679 | -601346 | -601328 | -601332 | -601333 | -601314 | -601324 | -601320 | -601316 | -601290 | -601354 | -601313 | -601303 | -601348 | -601313 | -601303 | -601319 | -601347 | -601312 | |
B3LYPultrafine | -598413 | -601328 | -601332 | -601333 | -601314 | -601320 | -601316 | -601290 | -601354 | -601313 | -601348 | -601313 | -601347 | -601312 | ||||||||
B3PW91 | -595004 | -598405 | -598670 | -601338 | -601319 | -601322 | -601322 | -601303 | -601312 | -601310 | -601304 | -601279 | -601343 | -601303 | -601336 | -601302 | -601309 | -601335 | -601301 | |||
mPW1PW91 | -595084 | -598485 | -598750 | -601415 | -601396 | -601399 | -601400 | -601380 | -601389 | -601388 | -601381 | -601357 | -601421 | -601380 | -601414 | -601379 | -601386 | -601412 | -601379 | |||
M06-2X | -595029 | -598418 | -598697 | -601348 | -601332 | -601335 | -601335 | -601319 | -601327 | -601321 | -601320 | -601300 | -601346 | -601323 | -601339 | -601322 | -601338 | -601322 | ||||
PBEPBE | -594835 | -598240 | -598499 | -601175 | -601157 | -601159 | -601160 | -601146 | -601154 | -601148 | -601147 | -601120 | -601184 | -601144 | -601178 | -601143 | -601149 | -601177 | -601143 | |||
PBEPBEultrafine | -598240 | -601157 | -601159 | -601160 | -601146 | -601148 | -601147 | -601120 | -601184 | -601144 | -601178 | -601143 | -601177 | -601143 | ||||||||
PBE1PBE | -594945 | -598608 | -598608 | -601272 | -601252 | -601252 | -601255 | -601236 | -601245 | -601244 | -601237 | -601215 | -601278 | -601238 | -601271 | -601237 | -601270 | -601237 | ||||
HSEh1PBE | -594961 | -598357 | -598622 | -601287 | -601267 | -601270 | -601270 | -601251 | -601260 | -601258 | -601252 | -601229 | -601293 | -601252 | -601286 | -601251 | -601285 | -601251 | ||||
TPSSh | -594978 | -598404 | -598663 | -601327 | -601312 | -601315 | -601315 | -601294 | -601303 | -601302 | -601296 | -601273 | -601333 | -601296 | -601285 | -601326 | -601296 | -601285 | -601324 | -601295 | ||
wB97X-D | -595050 | -598449 | -598718 | -601385 | -601369 | -601374 | -601373 | -601353 | -601362 | -601362 | -601354 | -601328 | -601414 | -601351 | -601341 | -601388 | -601350 | -601341 | -601387 | -601349 | ||
B97D3 | -595157 | -598557 | -598811 | -601478 | -601459 | -601462 | -601463 | -601447 | -601455 | -601448 | -601446 | -601419 | -601479 | -601442 | -601431 | -601473 | -601442 | -601430 | -601471 | -601441 | ||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -600616 | -600622 | |||||||||||||||||||
MP2=FULL | -600827 | |||||||||||||||||||||
MP3 | -600681 | -600716 | -600619 | -600656 | -600758 | -600638 | ||||||||||||||||
MP3=FULL | -597901 | -598319 | -600816 | -600689 | -600726 | -600725 | -600834 | -600901 | -600667 | -600935 | -600642 | -600766 | -600678 | -600756 | -600675 | |||||||
MP4 | -597865 | -600654 | -600646 | -600587 | -600624 | -600732 | -600607 | -600720 | -600603 | |||||||||||||
MP4=FULL | -597871 | -600663 | -600872 | -600907 | -600741 | -600649 | -600730 | -600645 | ||||||||||||||
B2PLYP | -601131 | |||||||||||||||||||||
B2PLYP=FULLultrafine | -601160 | -601146 | ||||||||||||||||||||
Configuration interaction | CID | -597913 | -598303 | -600831 | -600712 | -600646 | -600651 | -600783 | -600669 | |||||||||||||
CISD | -598285 | -600811 | -600697 | -600632 | -600639 | -600769 | -600656 | |||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -597860 | -602298 | -600775 | -600654 | -600688 | -600685 | -600585 | -600649 | -600627 | -600593 | -600627 | -600729 | -600612 | -600717 | -600607 | -600619 | |||||
QCISD(T) | -600642 | -600569 | -600575 | -600611 | -600718 | -600706 | -600591 | |||||||||||||||
QCISD(T)=FULL | -600650 | -600684 | -600895 | -600727 | -600637 | -600540 | -600716 | -600633 | -600540 | |||||||||||||
QCISD(TQ) | -600643 | -600675 | -600578 | -600720 | -600598 | -600557 | -600707 | -600594 | ||||||||||||||
QCISD(TQ)=FULL | -600651 | -600686 | -600897 | -600728 | -600640 | -600717 | -600636 | |||||||||||||||
Coupled Cluster | CCD | -597896 | -598292 | -600812 | -600684 | -600718 | -600716 | -600615 | -600679 | -600655 | -600622 | -600658 | -600759 | -600640 | -600746 | -600636 | -600647 | |||||
CCSD | -600659 | -600694 | -600691 | -600591 | -600632 | -600598 | -600633 | -600735 | -600617 | -600578 | -600722 | -600613 | ||||||||||
CCSD=FULL | -600668 | -600646 | -600914 | -600618 | -600743 | -600657 | -600562 | -600732 | -600653 | |||||||||||||
CCSD(T) | -600644 | -600678 | -600675 | -600571 | -600635 | -600614 | -600578 | -600614 | -600720 | -600597 | -600556 | -600708 | -600593 | -600555 | -600604 | |||||||
CCSD(T)=FULL | -600652 | -600897 | -600601 | -600729 | -600639 | -600543 | -600718 | -600635 | -600542 | |||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |
Proton Affinities in kJ/mol
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 36454 | 36484 | 36446 | 36486 | 276877 | -601024 | -601013 | ||
density functional | BLYP | -601255 | ||||||||
B1B95 | -601422 | |||||||||
B3LYP | 36986 | 37011 | 36983 | 37012 | 277812 | -601304 | -601295 | |||
B3LYPultrafine | -601295 | |||||||||
B3PW91 | -601284 | |||||||||
mPW1PW91 | -601361 | |||||||||
M06-2X | -601305 | |||||||||
PBEPBE | -601126 | |||||||||
PBEPBEultrafine | -601126 | |||||||||
PBE1PBE | -601218 | |||||||||
HSEh1PBE | -601232 | |||||||||
TPSSh | -601277 | |||||||||
wB97X-D | 36981 | 37002 | 36977 | 37004 | 277707 | -601337 | -601333 | |||
B97D3 | -601426 | |||||||||
Moller Plesset perturbation | MP3 | -600622 | ||||||||
MP3=FULL | -600936 | |||||||||
MP4 | -600592 | |||||||||
MP4=FULL | -600909 | |||||||||
Configuration interaction | CID | -600653 | ||||||||
CISD | -600640 | |||||||||
Quadratic configuration interaction | QCISD | -600596 | ||||||||
QCISD(T) | -600580 | |||||||||
QCISD(T)=FULL | -600897 | |||||||||
QCISD(TQ) | -600582 | |||||||||
QCISD(TQ)=FULL | -600899 | |||||||||
Coupled Cluster | CCD | -600625 | ||||||||
CCSD | -600601 | |||||||||
CCSD=FULL | -600914 | |||||||||
CCSD(T) | -600582 | |||||||||
CCSD(T)=FULL | -600899 |