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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 | |
---|---|---|---|---|
Carbon diatomic | C2 | → | C2H+ | Ethynyl cation |
Bonding changes |
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Bond type H-C gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G4 | 393 |
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 | 488 | 353 | 353 | 358 | 345 | 351 | 340 | 337 | 345 | 349 | 352 | 330 | 347 | 348 | 326 | 346 | 348 | 1044 | |
density functional | LSDA | 519 | 401 | 401 | 409 | 395 | 400 | 386 | 386 | 394 | 401 | 383 | 397 | 379 | 396 | |||||
BLYP | 493 | 393 | 393 | 401 | 393 | 376 | 380 | 387 | 393 | 374 | 389 | |||||||||
B1B95 | 496 | 387 | 387 | 396 | 384 | 390 | 377 | 376 | 384 | 391 | 371 | 388 | 389 | 374 | 387 | 678 | ||||
B3LYP | 498 | 392 | 392 | 399 | 350 | 390 | 376 | 378 | 385 | 390 | 387 | 371 | 387 | 389 | 366 | 386 | 388 | |||
B3LYPultrafine | 392 | 384 | 390 | 376 | 378 | 371 | 387 | 679 | ||||||||||||
B3PW91 | 497 | 388 | 388 | 397 | 383 | 388 | 377 | 377 | 385 | 389 | 371 | 387 | ||||||||
mPW1PW91 | 496 | 385 | 385 | 705 | 380 | 385 | 374 | 375 | 382 | 386 | 368 | 384 | ||||||||
M06-2X | 769 | 397 | ||||||||||||||||||
PBEPBE | 495 | 388 | 388 | 398 | 385 | 391 | 376 | 378 | 668 | 391 | 374 | 387 | 389 | 388 | ||||||
PBE1PBE | 378 | |||||||||||||||||||
HSEh1PBE | 385 | 379 | 487 | 382 | ||||||||||||||||
TPSSh | 376 | 370 | 643 | 380 | ||||||||||||||||
wB97X-D | 782 | 808 | 803 | 807 | 809 | 803 | 812 | 812 | ||||||||||||
B97D3 | ||||||||||||||||||||
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 | 553 | 392 | 392 | 395 | 380 | 396 | 382 | 368 | 386 | 396 | 393 | 372 | 392 | 364 | 390 | 635 | |||
MP2=FULL | 553 | 392 | 392 | 395 | 382 | 399 | 385 | 370 | 388 | 400 | 373 | 403 | 403 | 640 | ||||||
MP3 | 656 | |||||||||||||||||||
MP3=FULL | 375 | 380 | ||||||||||||||||||
MP4 | 405 | 385 | 391 | 395 | ||||||||||||||||
B2PLYP | 385 | 389 | ||||||||||||||||||
Configuration interaction | CID | 409 | 409 | 410 | 379 | 368 | ||||||||||||||
CISD | 409 | 409 | 408 | 379 | 368 | |||||||||||||||
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 | 422 | 422 | 426 | 401 | 417 | 404 | 387 | 405 | 412 | 392 | 408 | ||||||||
QCISD(T) | 419 | 414 | 421 | 419 | ||||||||||||||||
Coupled Cluster | CCD | 433 | 399 | 415 | 403 | 385 | 403 | 410 | 390 | 407 | 382 | 406 | ||||||||
CCSD | 399 | |||||||||||||||||||
CCSD(T) | 423 | 418 | 424 | 409 | 422 | |||||||||||||||
CCSD(T)=FULL | 670 | |||||||||||||||||||
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 | 309 | 296 | 328 | 321 | 346 | 346 | 1044 | ||
density functional | B3LYP | 345 | 357 | 350 | 381 | 381 | 778 | |||
PBEPBE | 867 | |||||||||
Moller Plesset perturbation | MP2 | 350 | 341 | 357 | 348 | 375 | 374 | 612 |