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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: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | HCOOH | 64186 | Formic acid | 0.0 | ![]() |
b | CH2O2 | 157266 | Dioxirane | ![]() |
|
c | H2COO | 56077920 | Dioxymethyl radical | ![]() |
composite | CBS-Q | 0.0 a 479.2 c |
---|
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 149.2 b 410.9 c |
0.0 a 385.4 b 444.1 c |
0.0 a 385.4 b 444.1 c |
0.0 a 422.6 b 441.3 c |
0.0 a 408.1 b 523.7 c |
0.0 a 420.2 b 535.4 c |
0.0 a 427.4 b 529.7 c |
0.0 a 415.3 b 525.5 c |
0.0 a 427.8 b 538.9 c |
0.0 a 417.7 b 538.0 c |
0.0 a 425.7 b 536.8 c |
0.0 a 422.0 b 527.4 c |
0.0 a 423.9 b 534.1 c |
0.0 a 420.7 b 534.7 c |
0.0 a 423.3 b 534.7 c |
0.0 a 425.2 b 529.4 c |
0.0 a 421.1 b 531.2 c |
0.0 a 533.3 c |
0.0 a 420.7 b |
0.0 a 420.9 b 531.2 c |
density functional | LSDA | 0.0 a 319.8 c |
0.0 a 442.2 c |
0.0 a 442.2 c |
0.0 a 436.4 c |
0.0 a 449.6 c |
0.0 a 458.6 c |
0.0 a 457.9 c |
0.0 a 461.2 c |
0.0 a 472.6 c |
0.0 a 457.3 c |
0.0 a 465.7 c |
0.0 a 467.1 c |
0.0 a 460.6 c |
0.0 a 464.3 c |
0.0 a 457.5 c |
0.0 a 461.8 c |
||||
BLYP | 0.0 a 162.3 b 296.0 c |
0.0 a 331.1 b 403.4 c |
0.0 a 331.1 b 403.4 c |
0.0 a 349.6 b 400.1 c |
0.0 a 349.4 b 426.0 c |
0.0 a 358.9 b 434.6 c |
0.0 a 367.6 b 433.2 c |
0.0 a 366.4 b 434.3 c |
0.0 a 377.2 b 444.6 c |
0.0 a 360.0 b 435.1 c |
0.0 a 441.7 c |
0.0 a 440.1 c |
0.0 a 365.5 b 434.8 c |
0.0 a 371.3 b 441.0 c |
0.0 a 433.8 c |
0.0 a 438.0 c |
0.0 a 371.2 b |
||||
B1B95 | 0.0 a 148.9 b 343.5 c |
0.0 a 332.5 b 453.7 c |
0.0 a 332.5 b 453.7 c |
0.0 a 355.0 b 449.2 c |
0.0 a 348.0 b 477.6 c |
0.0 a 340.9 b 477.6 c |
0.0 a 365.2 b 484.4 c |
0.0 a 360.5 b 485.1 c |
0.0 a 372.7 b 496.8 c |
0.0 a 486.2 c |
0.0 a 489.9 c |
0.0 a 489.8 c |
0.0 a 364.4 b 489.6 c |
0.0 a 363.2 b 488.9 c |
0.0 a 484.3 c |
0.0 a 375.6 b 486.0 c |
0.0 a 363.1 b |
||||
B3LYP | 0.0 a 155.9 b 326.9 c |
0.0 a 345.3 b 437.0 c |
0.0 a 345.3 b 437.0 c |
0.0 a 368.2 b 433.1 c |
0.0 a 364.1 b 462.2 c |
0.0 a 374.2 b 471.4 c |
0.0 a 382.9 b 468.9 c |
0.0 a 379.6 b 469.9 c |
0.0 a 391.1 b 481.0 c |
0.0 a 374.6 b 471.4 c |
0.0 a 476.3 c |
0.0 a 388.4 b 474.9 c |
0.0 a 379.8 b 472.4 c |
0.0 a 384.7 b 475.9 c |
0.0 a 476.0 c |
0.0 a 383.6 b 468.9 c |
0.0 a 384.5 b 472.6 c |
0.0 a 473.9 c |
0.0 a 384.7 b |
||
B3LYPultrafine | 0.0 a 437.0 c |
0.0 a 364.1 b 462.2 c |
0.0 a 471.4 c |
0.0 a 468.9 c |
0.0 a 469.9 c |
0.0 a 476.3 c |
0.0 a 474.9 c |
0.0 a 472.4 c |
0.0 a 384.7 b 475.9 c |
0.0 a 468.9 c |
0.0 a 384.5 b 472.6 c |
||||||||||
B3PW91 | 0.0 a 157.2 b 333.1 c |
0.0 a 347.4 b 446.8 c |
0.0 a 347.4 b 446.8 c |
0.0 a 370.4 b 442.0 c |
0.0 a 362.0 b 468.0 c |
0.0 a 372.4 b 477.5 c |
0.0 a 379.5 b 475.1 c |
0.0 a 375.4 b 476.0 c |
0.0 a 387.5 b 487.7 c |
0.0 a 371.1 b 476.9 c |
0.0 a 481.6 c |
0.0 a 480.6 c |
0.0 a 377.1 b 479.1 c |
0.0 a 378.7 b 480.4 c |
0.0 a 474.6 c |
0.0 a 378.3 b 477.7 c |
0.0 a 378.7 b |
||||
mPW1PW91 | 0.0 a 155.2 b 341.4 c |
0.0 a 349.5 b 454.4 c |
0.0 a 349.5 b 454.4 c |
0.0 a 373.2 b 449.0 c |
0.0 a 363.7 b 475.9 c |
0.0 a 374.4 b 485.7 c |
0.0 a 381.7 b 482.8 c |
0.0 a 376.6 b 483.6 c |
0.0 a 389.0 b 495.5 c |
0.0 a 372.7 b 484.9 c |
0.0 a 489.0 c |
0.0 a 488.2 c |
0.0 a 379.1 b 487.6 c |
0.0 a 380.0 b 487.9 c |
0.0 a 482.2 c |
0.0 a 485.1 c |
0.0 a 377.0 b |
||||
M06-2X | 0.0 a 369.9 c |
0.0 a 474.6 c |
0.0 a 350.9 b 474.6 c |
0.0 a 467.9 c |
0.0 a 364.6 b 493.9 c |
0.0 a 503.5 c |
0.0 a 499.6 c |
0.0 a 502.5 c |
0.0 a 514.4 c |
0.0 a 374.1 b 503.9 c |
0.0 a 383.8 b 505.3 c |
0.0 a 505.9 c |
0.0 a 508.0 c |
0.0 a 381.8 b 506.8 c |
0.0 a 500.5 c |
0.0 a 382.0 b 503.2 c |
|||||
PBEPBE | 0.0 a 166.4 b 307.4 c |
0.0 a 335.2 b 417.4 c |
0.0 a 335.2 b 417.4 c |
0.0 a 355.0 b 413.3 c |
0.0 a 348.4 b 434.6 c |
0.0 a 358.4 b 443.7 c |
0.0 a 365.9 b 442.4 c |
0.0 a 363.4 b 443.2 c |
0.0 a 375.2 b 454.3 c |
0.0 a 357.1 b 443.0 c |
0.0 a 449.6 c |
0.0 a 449.0 c |
0.0 a 364.6 b 444.8 c |
0.0 a 366.4 b 448.3 c |
0.0 a 442.1 c |
0.0 a 365.6 b 445.8 c |
0.0 a 366.3 b |
||||
PBEPBEultrafine | 0.0 a 417.4 c |
0.0 a 348.4 b 434.6 c |
0.0 a 443.7 c |
0.0 a 442.4 c |
0.0 a 443.2 c |
0.0 a 449.6 c |
0.0 a 449.0 c |
0.0 a 444.8 c |
0.0 a 448.3 c |
0.0 a 442.1 c |
0.0 a 445.8 c |
||||||||||
PBE1PBE | 0.0 a 342.5 c |
0.0 a 455.1 c |
0.0 a 455.1 c |
0.0 a 450.2 c |
0.0 a 362.7 b 476.0 c |
0.0 a 476.0 c |
0.0 a 483.0 c |
0.0 a 483.6 c |
0.0 a 495.5 c |
0.0 a 484.7 c |
0.0 a 488.7 c |
0.0 a 488.3 c |
0.0 a 487.9 c |
0.0 a 487.9 c |
0.0 a 482.3 c |
0.0 a 485.0 c |
|||||
HSEh1PBE | 0.0 a 341.1 c |
0.0 a 350.2 b 453.9 c |
0.0 a 453.9 c |
0.0 a 448.5 c |
0.0 a 363.8 b 474.9 c |
0.0 a 484.6 c |
0.0 a 381.9 b 481.8 c |
0.0 a 482.3 c |
0.0 a 494.1 c |
0.0 a 483.5 c |
0.0 a 487.5 c |
0.0 a 487.3 c |
0.0 a 486.2 c |
0.0 a 380.3 b 486.8 c |
0.0 a 480.9 c |
0.0 a 483.9 c |
|||||
TPSSh | 0.0 a 312.6 c |
0.0 a 421.1 c |
0.0 a 421.1 c |
0.0 a 415.9 c |
0.0 a 336.3 b 444.6 c |
0.0 a 453.6 c |
0.0 a 353.5 b 451.5 c |
0.0 a 452.5 c |
0.0 a 463.5 c |
0.0 a 345.0 b 453.8 c |
0.0 a 458.5 c |
0.0 a 457.7 c |
0.0 a 454.2 c |
0.0 a 352.5 b 457.4 c |
0.0 a 457.7 c |
0.0 a 450.7 c |
0.0 a 455.0 c |
0.0 a 456.0 c |
|||
wB97X-D | 0.0 a 345.5 c |
0.0 a 461.6 c |
0.0 a 356.4 b 461.6 c |
0.0 a 454.9 c |
0.0 a 368.8 b 482.9 c |
0.0 a 492.5 c |
0.0 a 387.0 b 489.4 c |
0.0 a 489.9 c |
0.0 a 393.5 b 501.5 c |
0.0 a 491.2 c |
0.0 a 494.6 c |
0.0 a 389.0 b 494.4 c |
0.0 a 390.1 b 494.4 c |
0.0 a 384.1 b 493.9 c |
0.0 a 493.9 c |
0.0 a 488.6 c |
0.0 a 384.1 b 490.7 c |
0.0 a 492.3 c |
|||
B97D3 | 0.0 a 308.3 c |
0.0 a 343.4 b 418.9 c |
0.0 a 418.9 c |
0.0 a 414.5 c |
0.0 a 358.7 b 439.5 c |
0.0 a 448.4 c |
0.0 a 375.7 b 446.8 c |
0.0 a 447.2 c |
0.0 a 383.6 b 458.0 c |
0.0 a 448.7 c |
0.0 a 380.0 b 454.4 c |
0.0 a 381.0 b 452.9 c |
0.0 a 449.1 c |
0.0 a 375.9 b 452.9 c |
0.0 a 453.7 c |
0.0 a 446.6 c |
0.0 a 375.5 b 450.6 c |
0.0 a 451.9 c |
0.0 a 375.5 b |
||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 170.3 b |
0.0 a 345.6 b 490.2 c |
0.0 a 345.6 b 490.2 c |
0.0 a 368.9 b 486.2 c |
0.0 a 374.6 b 513.9 c |
0.0 a 382.1 b 522.0 c |
0.0 a 516.9 c |
0.0 a 386.2 b 518.0 c |
0.0 a 400.1 b 534.7 c |
0.0 a 385.8 b 523.6 c |
0.0 a 522.7 c |
0.0 a 392.8 b 522.9 c |
0.0 a 394.3 b 528.3 c |
0.0 a 387.6 b 524.1 c |
0.0 a 523.5 c |
0.0 a 390.5 b 518.4 c |
0.0 a 386.6 b 517.7 c |
0.0 a 519.9 c |
||
MP2=FULL | 0.0 a 170.2 b |
0.0 a 345.7 b 490.2 c |
0.0 a 345.7 b 490.2 c |
0.0 a 368.9 b 486.2 c |
0.0 a 375.5 b 515.0 c |
0.0 a 382.9 b 522.9 c |
0.0 a 389.0 b 517.6 c |
0.0 a 387.0 b 518.9 c |
0.0 a 400.7 b 535.5 c |
0.0 a 388.1 b 527.0 c |
0.0 a 524.4 c |
0.0 a 523.3 c |
0.0 a 394.7 b 528.7 c |
0.0 a 388.9 b 525.9 c |
0.0 a 525.1 c |
0.0 a 519.2 c |
0.0 a 388.2 b 519.3 c |
0.0 a 521.5 c |
|||
MP3 | 0.0 a 515.3 c |
0.0 a 495.5 c |
0.0 a 523.3 c |
0.0 a 519.0 c |
0.0 a 529.8 c |
0.0 a 525.5 c |
|||||||||||||||
MP3=FULL | 0.0 a 469.0 c |
0.0 a 469.0 c |
0.0 a 464.1 c |
0.0 a 371.0 b 516.3 c |
0.0 a 524.0 c |
0.0 a 384.5 b 516.2 c |
0.0 a 519.2 c |
0.0 a 535.0 c |
0.0 a 530.4 c |
0.0 a 525.3 c |
0.0 a 519.6 c |
0.0 a 530.3 c |
0.0 a 527.9 c |
0.0 a 517.7 c |
0.0 a 520.7 c |
||||||
MP4 | 0.0 a 332.6 b 456.0 c |
0.0 a 365.7 b 481.7 c |
0.0 a 500.2 c |
0.0 a 491.0 c |
0.0 a 487.6 c |
0.0 a 495.8 c |
0.0 a 493.0 c |
0.0 a 483.8 c |
0.0 a 485.6 c |
||||||||||||
MP4=FULL | 0.0 a 456.1 c |
0.0 a 482.9 c |
0.0 a 501.3 c |
0.0 a 493.0 c |
0.0 a 496.3 c |
0.0 a 495.5 c |
0.0 a 485.0 c |
0.0 a 487.7 c |
|||||||||||||
B2PLYP | 0.0 a 324.5 c |
0.0 a 446.5 c |
0.0 a 446.5 c |
0.0 a 443.7 c |
0.0 a 368.5 b 475.0 c |
0.0 a 483.9 c |
0.0 a 480.4 c |
0.0 a 481.4 c |
0.0 a 494.4 c |
0.0 a 378.9 b 484.7 c |
0.0 a 487.3 c |
0.0 a 486.1 c |
0.0 a 486.9 c |
0.0 a 385.7 b 487.5 c |
0.0 a 480.6 c |
0.0 a 384.9 b 482.9 c |
0.0 a 384.7 b |
||||
B2PLYP=FULL | 0.0 a 324.5 c |
0.0 a 446.5 c |
0.0 a 446.5 c |
0.0 a 443.7 c |
0.0 a 475.3 c |
0.0 a 484.2 c |
0.0 a 480.6 c |
0.0 a 481.7 c |
0.0 a 494.7 c |
0.0 a 485.7 c |
0.0 a 487.9 c |
0.0 a 486.2 c |
0.0 a 487.0 c |
0.0 a 488.2 c |
0.0 a 480.8 c |
0.0 a 483.6 c |
|||||
B2PLYP=FULLultrafine | 0.0 a 368.7 b 475.3 c |
NC NC |
NC NC |
0.0 a 385.4 b 483.6 c |
|||||||||||||||||
Configuration interaction | CID | 0.0 a 347.7 b 468.0 c |
0.0 a 347.7 b 468.0 c |
0.0 a 380.6 b 464.4 c |
0.0 a 382.6 b 523.6 c |
0.0 a 390.9 b 528.7 c |
0.0 a 535.9 c |
||||||||||||||
CISD | 0.0 a 346.8 b 461.9 c |
0.0 a 346.8 b 461.9 c |
0.0 a 378.1 b 456.1 c |
0.0 a 381.7 b 517.6 c |
0.0 a 390.3 b 523.7 c |
0.0 a 532.0 c |
|||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 332.9 b 419.1 c |
0.0 a 332.9 b 419.1 c |
0.0 a 361.7 b 417.9 c |
0.0 a 371.9 b 472.8 c |
0.0 a 378.6 b 480.3 c |
0.0 a 384.8 b 474.2 c |
0.0 a 380.6 b 479.7 c |
0.0 a 392.6 b 494.8 c |
0.0 a 383.3 b 490.5 c |
0.0 a 490.5 c |
0.0 a 480.8 c |
0.0 a 387.4 b 487.9 c |
0.0 a 384.6 b 491.0 c |
0.0 a 476.8 c |
0.0 a 383.3 b 484.8 c |
|||||
QCISD(T) | 0.0 a 362.8 b 469.7 c |
0.0 a 472.3 c |
0.0 a 481.7 c |
0.0 a 474.4 c |
0.0 a 482.7 c |
0.0 a 482.0 c |
0.0 a 473.8 c |
0.0 a 475.9 c |
|||||||||||||
QCISD(T)=FULL | 0.0 a 471.0 c |
0.0 a 473.8 c |
0.0 a 483.9 c |
0.0 a 483.3 c |
0.0 a 484.9 c |
0.0 a 485.8 c |
0.0 a 474.7 c |
0.0 a 478.7 c |
|||||||||||||
QCISD(TQ) | 0.0 a 483.5 c |
0.0 a 492.3 c |
0.0 a 484.2 c |
||||||||||||||||||
QCISD(TQ)=FULL | 0.0 a 481.1 c |
0.0 a 484.3 c |
0.0 a 492.9 c |
0.0 a 485.1 c |
|||||||||||||||||
Coupled Cluster | CCD | 0.0 a 333.5 b 464.2 c |
0.0 a 333.5 b 464.2 c |
0.0 a 365.6 b 461.6 c |
0.0 a 371.5 b 513.0 c |
0.0 a 378.1 b 520.8 c |
0.0 a 385.2 b 513.3 c |
0.0 a 379.5 b 517.0 c |
0.0 a 391.5 b 532.6 c |
0.0 a 383.5 b 525.5 c |
0.0 a 522.2 c |
0.0 a 517.4 c |
0.0 a 386.4 b 528.0 c |
0.0 a 524.4 c |
0.0 a 514.6 c |
0.0 a 517.1 c |
|||||
CCSD | 0.0 a 369.9 b 491.2 c |
0.0 a 404.1 b |
0.0 a 370.3 b |
0.0 a 381.8 b 506.2 c |
0.0 a 504.6 c |
0.0 a 497.5 c |
0.0 a 505.9 c |
0.0 a 383.5 b 505.9 c |
0.0 a 494.2 c |
0.0 a 382.4 b 499.2 c |
|||||||||||
CCSD=FULL | 0.0 a 370.9 b 492.4 c |
0.0 a 384.3 b 509.9 c |
0.0 a 507.2 c |
0.0 a 498.2 c |
0.0 a 506.5 c |
0.0 a 385.0 b 508.7 c |
0.0 a 495.1 c |
0.0 a 384.2 b 502.2 c |
|||||||||||||
CCSD(T) | 0.0 a 361.9 b 470.7 c |
0.0 a 478.6 c |
0.0 a 417.7 b |
0.0 a 474.9 c |
0.0 a 384.6 b 490.6 c |
0.0 a 485.8 c |
0.0 a 477.4 c |
0.0 a 463.9 c |
0.0 a 485.3 c |
0.0 a 435.7 c |
0.0 a 479.2 c |
||||||||||
CCSD(T)=FULL | 0.0 a 471.9 c |
0.0 a 487.3 c |
0.0 a 478.1 c |
0.0 a 485.1 c |
0.0 a 488.0 c |
0.0 a 489.5 c |
0.0 a 476.7 c |
0.0 a 482.2 c |
|||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 400.3 b 423.6 c |
0.0 a 394.4 b 506.9 c |
0.0 a 398.9 b 426.8 c |
0.0 a 401.9 b 510.5 c |
0.0 a 410.6 b 431.4 c |
0.0 a 410.6 b 431.8 c |
0.0 a 423.1 b 534.6 c |
||
density functional | B1B95 | 0.0 a 353.6 b |
0.0 a 353.9 b |
|||||||
B3LYP | 0.0 a 344.0 b 409.6 c |
0.0 a 351.6 b 454.0 c |
0.0 a 344.1 b 407.7 c |
0.0 a 357.9 b 454.6 c |
0.0 a 359.5 b 418.8 c |
0.0 a 359.7 b 419.0 c |
0.0 a 386.8 b 475.9 c |
|||
PBEPBE | 0.0 a 368.1 b 448.6 c |
|||||||||
wB97X-D | 0.0 a 425.0 c |
0.0 a 469.3 c |
0.0 a 424.2 c |
0.0 a 471.0 c |
0.0 a 438.4 c |
0.0 a 438.6 c |
||||
Moller Plesset perturbation | MP2 | 0.0 a 350.0 b 460.6 c |
0.0 a 361.4 b 506.0 c |
0.0 a 350.5 b 461.0 c |
0.0 a 367.4 b 503.5 c |
0.0 a 363.2 b 471.1 c |
0.0 a 363.0 b 471.1 c |
0.0 a 389.0 b 524.3 c |