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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 | |
---|---|---|---|---|
beryllium monohydride | BeH | → | BeH2+ | Beryllium dihydride cation |
Bonding changes |
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Bond type H-Be changed by +1 |
composite | G2 | 576 |
---|---|---|
G3 | 575 | |
G3B3 | 566 | |
G4 | 568 | |
CBS-Q | 575 |
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 | 609 | 551 | 551 | 558 | 566 | 571 | 568 | 570 | 575 | 577 | 565 | 575 | 572 | 577 | 578 | 574 | 577 | 578 | 577 |
ROHF | 552 | 552 | 559 | 567 | 572 | 563 | 571 | 576 | 543 | 575 | 573 | 578 | 578 | 575 | 578 | 578 | ||||
density functional | LSDA | |||||||||||||||||||
BLYP | 649 | 590 | 590 | 601 | 610 | 612 | 607 | 603 | 607 | 614 | 610 | 605 | 609 | 613 | ||||||
B1B95 | 638 | 580 | 580 | 590 | 597 | 597 | 597 | 591 | 597 | 603 | 598 | 595 | 598 | 594 | 598 | |||||
B3LYP | 638 | 581 | 581 | 591 | 599 | 602 | 598 | 593 | 598 | 604 | 599 | 600 | 595 | 599 | 600 | 595 | 599 | 600 | ||
B3LYPultrafine | 581 | 599 | 602 | 598 | 593 | 600 | 595 | 599 | 595 | 599 | ||||||||||
B3PW91 | 636 | 579 | 579 | 588 | 584 | 599 | 596 | 593 | 597 | 602 | 598 | 594 | 598 | 594 | ||||||
mPW1PW91 | 633 | 577 | 576 | 585 | 595 | 598 | 594 | 591 | 594 | 599 | 595 | 591 | 596 | 591 | 596 | |||||
M06-2X | 628 | 574 | 574 | 583 | 588 | 590 | 586 | 581 | 585 | 591 | 589 | 583 | 586 | 582 | 586 | |||||
PBEPBE | 642 | 581 | 581 | 591 | 599 | 601 | 596 | 593 | 597 | 603 | 598 | 599 | 594 | 599 | 594 | 599 | ||||
PBEPBEultrafine | 581 | 599 | 601 | 596 | 593 | 599 | 594 | 599 | 594 | 599 | ||||||||||
PBE1PBE | 631 | 573 | 573 | 582 | 590 | 590 | 589 | 587 | 591 | 596 | 592 | 588 | 592 | 588 | 592 | |||||
HSEh1PBE | 632 | 573 | 573 | 582 | 591 | 594 | 577 | 587 | 591 | 596 | 592 | 588 | 592 | 588 | 593 | |||||
TPSSh | 592 | 592 | 600 | 609 | 612 | 608 | 606 | 614 | 613 | 608 | 612 | 608 | 612 | |||||||
wB97X-D | 586 | 604 | 603 | 604 | 604 | 600 | 605 | 605 | ||||||||||||
B97D3 | 614 | 631 | 629 | 631 | 632 | 634 | 633 | 632 | ||||||||||||
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 | 612 | 553 | 553 | 560 | 568 | 571 | 567 | 569 | 572 | 574 | 574 | 569 | 571 | 573 | 570 | 572 | 573 | ||
MP2=FULL | 612 | 553 | 553 | 560 | 568 | 571 | 568 | 569 | 572 | 574 | 574 | 569 | 573 | 575 | 570 | 575 | 575 | |||
ROMP2 | 611 | 552 | 552 | 560 | 562 | 570 | 566 | 569 | 571 | 574 | 573 | 569 | 572 | 569 | ||||||
MP3 | 572 | 574 | 571 | 569 | 574 | |||||||||||||||
MP3=FULL | 572 | 570 | 571 | 569 | 577 | |||||||||||||||
MP4 | 552 | 574 | 571 | 573 | 571 | 577 | 571 | 577 | ||||||||||||
MP4=FULL | 552 | 574 | 573 | 571 | 579 | 572 | 581 | |||||||||||||
B2PLYP | 626 | 568 | 568 | 578 | 588 | 591 | 587 | 582 | 587 | 593 | 589 | 585 | 589 | 584 | 589 | |||||
B2PLYP=FULL | 626 | 568 | 568 | 578 | 588 | 591 | 587 | 582 | 587 | 593 | 589 | 585 | 589 | 584 | 589 | |||||
Configuration interaction | CID | 553 | 553 | 561 | 575 | 570 | ||||||||||||||
CISD | 545 | 557 | 565 | 578 | 574 | |||||||||||||||
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 | 557 | 565 | 578 | 579 | 576 | 574 | 577 | 583 | 578 | 576 | 580 | 575 | 580 | ||||||
QCISD(T) | 578 | 573 | 577 | 575 | 580 | 575 | 580 | |||||||||||||
QCISD(T)=FULL | 578 | 576 | 576 | 581 | 583 | 576 | 583 | 583 | ||||||||||||
QCISD(TQ)=FULL | 578 | 576 | 576 | 583 | 576 | 583 | ||||||||||||||
Coupled Cluster | CCD | 553 | 553 | 561 | 575 | 576 | 572 | 570 | 573 | 580 | 573 | 572 | 577 | 571 | 577 | |||||
CCSD | 578 | 579 | 576 | 574 | 577 | 576 | 580 | 581 | 575 | 580 | 581 | |||||||||
CCSD=FULL | 578 | 577 | 576 | 581 | 583 | 576 | 583 | 583 | ||||||||||||
CCSD(T) | 578 | 579 | 575 | 573 | 578 | 577 | 575 | 580 | 581 | 575 | 580 | 581 | ||||||||
CCSD(T)=FULL | 578 | 577 | 576 | 581 | 583 | 576 | 583 | 583 | ||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 555 | 563 | 556 | 565 | 556 | 617 | 576 | ||
density functional | B3LYP | 582 | 593 | 581 | 591 | 580 | 647 | 598 | ||
PBEPBE | 597 | |||||||||
Moller Plesset perturbation | MP2 | 556 | 563 | 557 | 565 | 558 | 621 | 569 |