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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 | |
---|---|---|---|---|
Formaldehyde | H2CO | → | CH3O+ | Methoxy cation |
Bonding changes |
---|
Bond type H-C changed by +1 Bond type C=O lost 1 Bond type C-O gained 1 |
composite | G2 | 321 |
---|---|---|
G3 | 333 | |
G4 | 347 | |
CBS-Q | 323 |
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 | 876 | 584 | 584 | 553 | 503 | 509 | 499 | 500 | 506 | 506 | 504 | 507 | 501 | 498 | 499 | 498 | 497 | 499 | |
density functional | LSDA | 406 | 406 | 388 | 370 | 376 | 389 | 369 | 389 | 373 | 371 | 368 | ||||||||
BLYP | 675 | 450 | 450 | 434 | 422 | 428 | 406 | 410 | 415 | 428 | 404 | 426 | 409 | 405 | 403 | |||||
B1B95 | 672 | 443 | 443 | 429 | 411 | 411 | 402 | 405 | 409 | 417 | 403 | 417 | 406 | 402 | 401 | |||||
B3LYP | 684 | 447 | 447 | 431 | 415 | 421 | 402 | 405 | 410 | 421 | 401 | 420 | 405 | 401 | 402 | 400 | 399 | |||
B3LYPultrafine | 447 | 415 | 421 | 402 | 405 | 401 | 420 | 405 | 402 | 400 | ||||||||||
B3PW91 | 683 | 449 | 449 | 436 | 420 | 426 | 411 | 412 | 417 | 427 | 412 | 426 | 415 | 412 | 410 | |||||
mPW1PW91 | 689 | 452 | 452 | 439 | 422 | 428 | 413 | 415 | 420 | 429 | 414 | 428 | 417 | 414 | 413 | |||||
M06-2X | 664 | 418 | 418 | 409 | 388 | 393 | 379 | 380 | 384 | 391 | 378 | 393 | 378 | 380 | 374 | |||||
PBEPBE | 670 | 447 | 447 | 433 | 422 | 428 | 409 | 412 | 418 | 429 | 409 | 427 | 413 | 409 | 408 | |||||
PBEPBEultrafine | 447 | 422 | 428 | 409 | 412 | 409 | 427 | 413 | 409 | 408 | ||||||||||
PBE1PBE | 689 | 450 | 450 | 437 | 420 | 420 | 411 | 413 | 419 | 427 | 412 | 426 | 415 | 412 | 410 | |||||
HSEh1PBE | 690 | 449 | 449 | 436 | 420 | 425 | 410 | 412 | 418 | 426 | 410 | 426 | 414 | 411 | 409 | |||||
TPSSh | 696 | 463 | 463 | 449 | 434 | 439 | 424 | 427 | 432 | 440 | 424 | 440 | 428 | 424 | 425 | 423 | 422 | |||
wB97X-D | 685 | 442 | 442 | 428 | 410 | 415 | 401 | 403 | 408 | 416 | 404 | 416 | 407 | 404 | 402 | 403 | 332 | |||
B97D3 | 420 | |||||||||||||||||||
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 | 719 | 391 | 391 | 357 | 332 | 345 | 328 | 332 | 343 | 332 | 333 | 350 | 322 | 309 | 323 | 312 | 305 | ||
MP2=FULL | 719 | 390 | 390 | 356 | 332 | 345 | 328 | 332 | 343 | 333 | 333 | 350 | 323 | 310 | 324 | 314 | 306 | |||
MP3 | 379 | 379 | 387 | 397 | 374 | |||||||||||||||
MP3=FULL | 438 | 438 | 408 | 379 | 393 | 379 | 382 | 394 | 379 | 387 | 397 | 375 | 375 | 367 | ||||||
MP4 | 413 | 366 | 374 | 365 | 383 | 354 | 357 | 344 | ||||||||||||
MP4=FULL | 413 | 365 | 374 | 383 | 355 | 357 | 346 | |||||||||||||
B2PLYP | 693 | 429 | 429 | 409 | 392 | 400 | 382 | 385 | 392 | 397 | 383 | 401 | 383 | 381 | 376 | |||||
B2PLYP=FULL | 693 | 429 | 429 | 409 | 392 | 400 | 382 | 385 | 392 | 397 | 383 | 401 | 383 | 381 | 377 | |||||
Configuration interaction | CID | 450 | 450 | 421 | 394 | 395 | ||||||||||||||
CISD | 383 | 454 | 428 | 402 | 402 | |||||||||||||||
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 | 442 | 442 | 416 | 395 | 405 | 391 | 396 | 405 | 395 | 398 | 409 | 389 | 390 | 382 | |||||
QCISD(T) | 389 | 387 | 389 | 403 | 379 | 382 | 372 | |||||||||||||
QCISD(TQ) | 391 | 387 | 404 | 382 | 384 | |||||||||||||||
Coupled Cluster | CCD | 433 | 433 | 402 | 378 | 391 | 376 | 380 | 390 | 377 | 384 | 394 | 371 | 373 | 364 | |||||
CCSD | 394 | 394 | 397 | 408 | 387 | 377 | 389 | 381 | ||||||||||||
CCSD=FULL | 394 | 395 | 397 | 408 | 388 | 377 | 389 | 382 | ||||||||||||
CCSD(T) | 389 | 400 | 386 | 388 | 402 | 379 | 367 | 381 | 371 | 365 | ||||||||||
CCSD(T)=FULL | 388 | 388 | 402 | 379 | 368 | 382 | 372 | 365 | ||||||||||||
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 | 566 | 512 | 565 | 509 | 565 | 565 | 499 | ||
density functional | B3LYP | 442 | 423 | 437 | 416 | 431 | 431 | 401 | ||
PBEPBE | 410 | |||||||||
wB97X-D | 442 | 419 | 437 | 414 | 433 | 433 | ||||
Moller Plesset perturbation | MP2 | 367 | 333 | 355 | 329 | 353 | 352 | 318 |