![]() |
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 | |
---|---|---|---|---|
Fluorine diatomic | F2 | → | F2H+ | Fluorine, protonated |
Bonding changes |
---|
Bond type H-F gained 1 |
composite | G2 | 329 |
---|---|---|
G3 | 328 | |
G3B3 | 332 | |
G4 | 337 | |
CBS-Q | 322 |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 570 | 352 | 352 | 314 | 344 | 365 | 350 | 322 | 349 | 372 | 358 | 351 | 349 | 362 | 364 | 348 | 361 | 363 |
density functional | LSDA | 626 | 381 | 381 | 323 | 359 | 374 | 336 | 318 | 343 | 380 | 343 | 335 | 358 | 351 | 338 | 346 | ||
BLYP | 644 | 404 | 404 | 346 | 379 | 395 | 350 | 342 | 366 | 401 | 358 | 352 | 378 | 369 | 351 | 360 | |||
B1B95 | 602 | 365 | 365 | 313 | 362 | 350 | 336 | 317 | 342 | 374 | 357 | 350 | 349 | 364 | 349 | 361 | |||
B3LYP | 618 | 384 | 384 | 331 | 366 | 382 | 346 | 332 | 356 | 389 | 354 | 347 | 365 | 363 | 361 | 347 | 357 | 359 | |
B3LYPultrafine | 384 | 366 | 382 | 346 | 332 | 389 | 354 | 347 | 366 | 363 | 347 | 357 | |||||||
B3PW91 | 608 | 379 | 379 | 330 | 366 | 382 | 353 | 333 | 358 | 389 | 361 | 354 | 365 | 367 | 353 | 364 | |||
mPW1PW91 | 603 | 379 | 376 | 327 | 366 | 383 | 354 | 334 | 357 | 388 | 360 | 353 | 366 | 369 | 351 | 363 | |||
M06-2X | 594 | 361 | 361 | 318 | 355 | 372 | 345 | 321 | 345 | 379 | 344 | 355 | 352 | 345 | 350 | ||||
PBEPBE | 636 | 397 | 397 | 342 | 377 | 393 | 353 | 341 | 366 | 399 | 361 | 355 | 376 | 371 | 354 | 364 | |||
PBEPBEultrafine | 397 | 377 | 393 | 353 | 341 | 399 | 361 | 355 | 376 | 371 | 354 | 364 | |||||||
PBE1PBE | 606 | 375 | 375 | 326 | 362 | 362 | 350 | 330 | 356 | 386 | 358 | 351 | 362 | 365 | 350 | 361 | |||
HSEh1PBE | 606 | 376 | 376 | 326 | 362 | 379 | 349 | 330 | 356 | 386 | 358 | 350 | 362 | 364 | 350 | 360 | |||
TPSSh | 620 | 386 | 386 | 336 | 372 | 389 | 358 | 339 | 365 | 396 | 366 | 359 | 372 | 372 | 372 | 359 | 368 | 369 | |
wB97X-D | 601 | 374 | 374 | 328 | 363 | 380 | 352 | 332 | 357 | 388 | 361 | 356 | 363 | 369 | 370 | 353 | 367 | 369 | |
B97D3 | 622 | 395 | 395 | 347 | 382 | 398 | 363 | 348 | 373 | 405 | 372 | 365 | 380 | 380 | 379 | 364 | 374 | 376 | |
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 | ||
Moller Plesset perturbation | MP2 | 626 | 369 | 369 | 304 | 344 | 368 | 336 | 315 | 356 | 371 | 343 | 344 | 359 | 356 | 350 | 336 | 347 | 347 |
MP2=FULL | 626 | 369 | 369 | 304 | 344 | 368 | 336 | 315 | 356 | 371 | 343 | 344 | 360 | 357 | 351 | 336 | 349 | 348 | |
MP3 | 343 | 343 | 350 | 352 | 361 | 361 | |||||||||||||
MP3=FULL | 361 | 361 | 300 | 343 | 369 | 343 | 319 | 359 | 372 | 350 | 352 | 361 | 363 | 342 | 357 | ||||
MP4 | 378 | 358 | 372 | 355 | 360 | 377 | 370 | 352 | 359 | ||||||||||
MP4=FULL | 378 | 358 | 372 | 356 | 377 | 372 | 352 | 362 | |||||||||||
B2PLYP | 616 | 379 | 379 | 324 | 359 | 378 | 344 | 327 | 357 | 383 | 351 | 347 | 364 | 361 | 344 | 354 | |||
B2PLYP=FULL | 616 | 379 | 379 | 324 | 359 | 378 | 344 | 328 | 358 | 383 | 351 | 347 | 365 | 362 | 345 | 355 | |||
B2PLYP=FULLultrafine | 616 | 379 | 379 | 324 | 378 | 344 | 328 | 358 | 383 | 351 | 347 | 345 | |||||||
Configuration interaction | CID | 360 | 360 | 302 | 344 | 320 | 352 | 360 | 362 | ||||||||||
CISD | 367 | 367 | 312 | 350 | 324 | 355 | 365 | 364 | |||||||||||
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 | ||
Quadratic configuration interaction | QCISD | 375 | 375 | 320 | 357 | 382 | 353 | 330 | 370 | 383 | 357 | 360 | 374 | 370 | 352 | 362 | |||
QCISD(T) | 357 | 331 | 358 | 361 | 376 | 371 | 353 | 361 | |||||||||||
QCISD(T)=FULL | 357 | 353 | 358 | 376 | 373 | 365 | 353 | 364 | 362 | ||||||||||
Coupled Cluster | CCD | 361 | 361 | 300 | 346 | 370 | 344 | 320 | 360 | 374 | 351 | 352 | 362 | 362 | 344 | 355 | |||
CCSD | 354 | 381 | 356 | 358 | 370 | 368 | 363 | 350 | 360 | 360 | |||||||||
CCSD=FULL | 354 | 381 | 356 | 358 | 371 | 370 | 363 | 350 | 363 | 361 | |||||||||
CCSD(T) | 357 | 383 | 353 | 331 | 372 | 384 | 358 | 361 | 376 | 371 | 365 | 353 | 362 | 361 | |||||
CCSD(T)=FULL | 358 | 358 | 362 | 376 | 373 | 365 | 353 | 364 | 362 | ||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 303 | 334 | 308 | 337 | 309 | 310 | 361 | ||
density functional | BLYP | 362 | ||||||||
B1B95 | 361 | |||||||||
B3LYP | 311 | 346 | 313 | 346 | 316 | 317 | 358 | |||
B3LYPultrafine | 358 | |||||||||
B3PW91 | 364 | |||||||||
mPW1PW91 | 364 | |||||||||
M06-2X | 354 | |||||||||
PBEPBE | 365 | |||||||||
PBEPBEultrafine | 365 | |||||||||
PBE1PBE | 362 | |||||||||
HSEh1PBE | 361 | |||||||||
TPSSh | 369 | |||||||||
wB97X-D | 315 | 350 | 316 | 350 | 319 | 319 | 366 | |||
B97D3 | 376 | |||||||||
Moller Plesset perturbation | MP2 | 282 | 321 | 284 | 321 | 286 | 286 | 352 | ||
MP2=FULL | 352 | |||||||||
MP3 | 359 | |||||||||
MP3=FULL | 359 | |||||||||
MP4 | 366 | |||||||||
MP4=FULL | 366 | |||||||||
B2PLYP | 357 | |||||||||
B2PLYP=FULL | 357 | |||||||||
B2PLYP=FULLultrafine | 357 | |||||||||
Configuration interaction | CID | 360 | ||||||||
CISD | 362 | |||||||||
Quadratic configuration interaction | QCISD | 367 | ||||||||
QCISD(T) | 367 | |||||||||
QCISD(T)=FULL | 368 | |||||||||
Coupled Cluster | CCD | 360 | ||||||||
CCSD | 365 | |||||||||
CCSD=FULL | 365 | |||||||||
CCSD(T) | 368 | |||||||||
CCSD(T)=FULL | 368 |