Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-May-2021 | /benchmarking/DLPNO-CCSDT-cc-pVTZ NiCODdppf | Nelson, David | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; cc-pVTZ/C | -5064.75703004; Eh | ||||
30-May-2021 | /benchmarking/M11_L_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -5079.6730511; Eh | ||||
30-May-2021 | /benchmarking/M11_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -5078.3432128; Eh | ||||
30-May-2021 | /benchmarking/M11_L_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -8026.7759092; Eh | ||||
30-May-2021 | /benchmarking/M06_L_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -5079.4442797; Eh | ||||
30-May-2021 | /benchmarking/M06_D3_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8024.6368557; Eh | ||||
30-May-2021 | /benchmarking/M06_L_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -8026.4533814; Eh | ||||
30-May-2021 | /benchmarking/M06_D3_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3258.1495041; Eh | ||||
30-May-2021 | /benchmarking/M06_L_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -3259.0574076; Eh | ||||
30-May-2021 | /benchmarking/M06_L_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -312.0715822; Eh |
Results 581-590 of 684 (Search time: 0.002 seconds).
Discover
Subject
- 470 Reaction mechanisms
- 322 Halides
- 322 Nickel
- 186 Cross-coupling
- 157 Oxidation
- 136 Structure-activity relationships
- 120 Copper
- 120 Hydrogen transfer
- 120 Nitrene
- 120 Silicon
- next >
Calculation type