Versions Compared

Old Version 3

changes.mady.by.user Hyesu Jang

Saved on

compared with

New Version 4

changes.mady.by.user Hyesu Jang

Saved on

Key

  • This line was added.
  • This line was removed.
  • Formatting was changed.

concerns on the usage of DZVP

...

method

available in QCArchive?

dataset name

B3LYP-D3(BJ)/DZVP

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ DZVP

B3LYP-D3(BJ)/def2-TZVP

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVP

B3LYP-D3(BJ)/def2-TZVPP

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPP

B3LYP-D3(BJ)/def2-TZVPD

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPD

B3LYP-D3(BJ)/def2-TZVPPD

X

(will submit on 20-10-29)

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPPD

B3LYP-D3(BJ)/6-31+G**

X

(will submit on 20-10-29)

OpenFF Theory Benchmarking Set B3LYP-D3BJ 6-31+G**

Reference

(MP2/heavy-aug-cc-pVTZ)

X

(now running performance test ( locally)

OpenFF Theory Benchmarking Set MP2 heavy-aug-cc-pVTZ

...