|
III.D.11. |
Calculated Proton Affinity
| Name | Species | Species | Name | |
|---|---|---|---|---|
| Sulfur Hydroxide | SOH | → | H2CS+ | thioformaldehyde cation |
| Bonding changes |
|---|
|
Bond type O-S lost 1 Bond type H-O lost 1 Bond type C=S gained 1 Bond type H-C gained 2 |
Proton Affinities in kJ/mol
| composite | G2 | -96722 |
|---|---|---|
| G3 | -96734 | |
| G3B3 | -96735 | |
| G4 | -96755 | |
| CBS-Q | -96733 |
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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -94689 | -95887 | -95859 | -96351 | -96363 | -96369 | -96381 | -96391 | -96398 | -96381 | -96424 | -96376 | -96430 | -96442 | -96406 | -96436 | -96444 | -96436 | |
| ROHF | -95906 | -95871 | -96371 | -96374 | -96380 | -96387 | -96402 | -96409 | -96436 | -96386 | -96439 | -96450 | -96415 | -96444 | -96452 | |||||
| density functional | BLYP | -94988 | -96230 | -96201 | -96720 | -96731 | -96736 | -96760 | -96773 | -96780 | -96754 | -96804 | -96750 | -96804 | -96791 | -96814 | ||||
| B1B95 | -95011 | -96184 | -96687 | -96706 | -96706 | -96728 | -96740 | -96748 | -96727 | -96772 | -96724 | -96776 | -96757 | |||||||
| B3LYP | -94994 | -96218 | -96189 | -96702 | -96716 | -96721 | -96741 | -96754 | -96761 | -96738 | -96785 | -96734 | -96787 | -96800 | -96771 | -96795 | -96803 | |||
| B3LYPultrafine | -96218 | -96716 | -96721 | -96741 | -96754 | -96785 | -96734 | -96787 | -96771 | -96795 | ||||||||||
| B3PW91 | -94978 | -96191 | -96163 | -96665 | -96682 | -96688 | -96704 | -96717 | -96724 | -96704 | -96748 | -96701 | -96752 | -96732 | -96758 | |||||
| mPW1PW91 | -94994 | -96201 | -96173 | -96675 | -96693 | -96699 | -96715 | -96727 | -96735 | -96714 | -96759 | -96710 | -96762 | -96743 | -96770 | |||||
| M06-2X | -95012 | -96201 | -96173 | -96683 | -96703 | -96709 | -96724 | -96737 | -96745 | -96726 | -96775 | -96768 | -96721 | -96776 | -96754 | -96782 | ||||
| PBEPBE | -94933 | -96159 | -96131 | -96642 | -96659 | -96664 | -96684 | -96696 | -96704 | -96681 | -96728 | -96676 | -96730 | -96713 | -96739 | |||||
| PBEPBEultrafine | -96159 | -96659 | -96664 | -96684 | -96696 | -96728 | -96676 | -96730 | -96713 | -96739 | ||||||||||
| PBE1PBE | -94942 | -96120 | -96624 | -96643 | -96643 | -96665 | -96676 | -96683 | -96664 | -96708 | -96659 | -96712 | -96692 | -96719 | ||||||
| HSEh1PBE | -94946 | -96158 | -96130 | -96633 | -96651 | -96656 | -96673 | -96684 | -96692 | -96672 | -96716 | -96667 | -96720 | -96700 | -96727 | |||||
| TPSSh | -95003 | -96214 | -96184 | -96688 | -96700 | -96705 | -96722 | -96737 | -96744 | -96720 | -96768 | -96719 | -96770 | -96783 | -96751 | -96777 | -96785 | |||
| wB97X-D | -94996 | -96209 | -96181 | -96677 | -96697 | -96703 | -96718 | -96729 | -96737 | -96717 | -96761 | -96715 | -96763 | -96776 | -96745 | -96770 | -96778 | |||
| B97D3 | -94982 | -96174 | -96144 | -96652 | -96664 | -96669 | -96688 | -96703 | -96710 | -96684 | -96737 | -96734 | -96683 | -96735 | -96748 | -96718 | -96743 | -96750 | -96743 | |
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | -94669 | -96007 | -95975 | -96494 | -96559 | -96550 | -96574 | -96609 | -96611 | -96643 | -96651 | -96577 | -96720 | -96764 | -96651 | -96740 | -96772 | ||
| MP2=FULL | -94667 | -96008 | -95976 | -96494 | -96554 | -96544 | -96568 | -96610 | -96612 | -96644 | -96651 | -96576 | -96713 | -96770 | -96650 | -96731 | -96777 | |||
| ROMP2 | -94638 | -95958 | -96476 | -96545 | -96536 | -96560 | -96596 | -96598 | -96629 | -96637 | -96565 | -96706 | -96638 | |||||||
| MP3 | -96528 | -96538 | -96612 | -96543 | -96685 | |||||||||||||||
| MP3=FULL | -95978 | -95946 | -96457 | -96523 | -96512 | -96532 | -96574 | -96572 | -96616 | -96611 | -96542 | -96678 | -96612 | -96694 | ||||||
| MP4 | -95984 | -96530 | -96582 | -96624 | -96548 | -96701 | -96628 | -96724 | ||||||||||||
| MP4=FULL | -95984 | -96524 | -96581 | -96546 | -96693 | -96627 | -96712 | |||||||||||||
| B2PLYP | -94889 | -96147 | -96116 | -96632 | -96659 | -96660 | -96682 | -96699 | -96705 | -96700 | -96735 | -96677 | -96758 | -96727 | -96770 | |||||
| B2PLYP=FULL | -94889 | -96147 | -96116 | -96632 | -96658 | -96659 | -96680 | -96699 | -96705 | -96700 | -96735 | -96677 | -96756 | -96727 | -96768 | |||||
| B2PLYP=FULLultrafine | -94889 | -96147 | -96116 | -96632 | -96658 | -96659 | -96680 | -96699 | -96705 | -96700 | -96735 | -96677 | -96756 | -96727 | ||||||
| Configuration interaction | CID | -95972 | -95940 | -96451 | -96514 | -96561 | ||||||||||||||
| CISD | -95965 | -95937 | -96442 | -96507 | -96556 | |||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | -95960 | -95937 | -96441 | -96514 | -96505 | -96526 | -96562 | -96562 | -96604 | -96601 | -96533 | -96676 | -96604 | -96695 | |||||
| QCISD(T) | -96507 | -96559 | -96600 | -96527 | -96679 | -96604 | -96700 | |||||||||||||
| QCISD(T)=FULL | -96502 | -96516 | -96526 | -96671 | -96729 | -96604 | -96689 | -96736 | ||||||||||||
| Coupled Cluster | CCD | -95976 | -95946 | -96459 | -96530 | -96520 | -96541 | -96576 | -96575 | -96616 | -96615 | -96545 | -96688 | -96614 | -96706 | |||||
| CCSD | -96514 | -96604 | -96601 | -96532 | -96676 | -96718 | -96603 | -96694 | ||||||||||||
| CCSD=FULL | -96509 | -96605 | -96601 | -96531 | -96668 | -96724 | -96602 | -96684 | ||||||||||||
| CCSD(T) | -96508 | -96499 | -96522 | -96560 | -96560 | -96604 | -96600 | -96528 | -96679 | -96725 | -96605 | -96701 | -96733 | |||||||
| CCSD(T)=FULL | -96503 | -96600 | -96527 | -96672 | -96730 | -96604 | -96690 | -96737 | ||||||||||||
| 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 | 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 | -26033 | -26049 | -26036 | -26046 | -96408 | -96406 | -96439 | ||
| density functional | B3LYP | -26385 | -26403 | -26385 | -26399 | -96759 | -96754 | -96795 | ||
| PBEPBE | -96739 | |||||||||
| wB97X-D | -26354 | -26378 | -26357 | -26375 | -96733 | -96730 | ||||
| Moller Plesset perturbation | MP2 | -26162 | -26256 | -26184 | -26261 | -96549 | -96549 | -96726 |