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 | |
---|---|---|---|---|
silicon monochloride anion | SiCl- | → | HSiCl | Chlorosilylene |
Bonding changes |
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Bond type H-Si gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 1484 |
G3 | 1474 | |
G3B3 | 1476 | |
G4 | 1548 | |
CBS-Q | 1479 |
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 | 1951 | 1348 | 1440 | 1346 | 1435 | 1439 | 1423 | 1424 | 1431 | 1455 | 1438 | 1444 | 1452 | 1447 | 1421 | 1438 | 1442 | 1438 | |
density functional | BLYP | 2051 | 1459 | 1516 | 1454 | 1507 | 1509 | 1476 | 1486 | 1490 | 1520 | 1518 | 1514 | |||||||
B1B95 | 2010 | 1502 | 1431 | 1497 | 1497 | 1476 | 1482 | 1486 | 1512 | 1506 | 1508 | 1475 | 1488 | |||||||
B3LYP | 2029 | 1443 | 1509 | 1439 | 1501 | 1504 | 1477 | 1483 | 1488 | 1516 | 1498 | 1511 | 1510 | 1501 | 1475 | 1488 | 1492 | |||
B3LYPultrafine | 1501 | |||||||||||||||||||
B3PW91 | 2013 | 1424 | 1491 | 1424 | 1486 | 1489 | 1468 | 1472 | 1476 | 1502 | 1495 | 1497 | ||||||||
mPW1PW91 | 2005 | 1417 | 1486 | 1417 | 1481 | 1484 | 1464 | 1468 | 1472 | 1497 | 1491 | 1493 | ||||||||
M06-2X | 1501 | 1495 | 1489 | |||||||||||||||||
PBEPBE | 2030 | 1432 | 1490 | 1429 | 1483 | 1485 | 1458 | 1466 | 1470 | 1496 | 1494 | 1491 | ||||||||
PBE1PBE | 1476 | |||||||||||||||||||
HSEh1PBE | 1414 | 1477 | 1458 | 1488 | ||||||||||||||||
TPSSh | 1491 | 1474 | 1507 | 1503 | ||||||||||||||||
wB97X-D | 1504 | 1499 | 1481 | 1490 | 1499 | 1579 | 1510 | 1494 | ||||||||||||
B97D3 | 1457 | 1512 | 1490 | 1500 | 1503 | 1510 | 1519 | 1499 | ||||||||||||
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 | 2021 | 1408 | 1489 | 1402 | 1479 | 1501 | 1478 | 1466 | 1496 | 1497 | 1498 | 1500 | 1501 | 1493 | 1459 | 1479 | 1485 | ||
MP2=FULL | 2024 | 1408 | 1490 | 1403 | 1480 | 1503 | 1479 | 1467 | 1497 | 1501 | 1502 | 1508 | 1499 | 1494 | ||||||
B2PLYP | 1496 | 1508 | ||||||||||||||||||
Configuration interaction | CID | 1418 | 1491 | 1413 | 1482 | 1469 | ||||||||||||||
CISD | 1420 | 1491 | 1414 | 1482 | 1469 | |||||||||||||||
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 | 1430 | 1503 | 1423 | 1493 | 1515 | 1492 | 1480 | 1512 | 1507 | 1512 | 1510 | ||||||||
QCISD(T) | 1496 | 1516 | 1511 | 1472 | 1488 | |||||||||||||||
Coupled Cluster | CCD | 1426 | 1503 | 1420 | 1493 | 1515 | 1492 | 1480 | 1511 | 1508 | 1513 | 1512 | 1472 | 1491 | ||||||
CCSD | 1493 | |||||||||||||||||||
CCSD(T) | 1516 | 1511 | 1472 | 1488 | ||||||||||||||||
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 | 1335 | 1429 | 1340 | 1430 | 1361 | 1365 | 1454 | ||
density functional | B3LYP | 1423 | 1490 | 1430 | 1495 | 1450 | 1458 | 1512 | ||
PBEPBE | 1493 | |||||||||
Moller Plesset perturbation | MP2 | 1393 | 1463 | 1396 | 1464 | 1425 | 1427 | 1503 |