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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-May-2021 | /benchmarking/M06_6_311+Gdp TS_Nidppf2_BrR_HA_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10908.6708758; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp TS_Nidppf2_BrR_HA_trip | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10908.6524716; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_D3BJ_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -3259.4997062; Eh | ||||
30-May-2021 | /benchmarking/BP86_D3_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -312.1269391; Eh | ||||
30-May-2021 | /benchmarking/BP86_D3_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -5080.4366606; Eh | ||||
30-May-2021 | /benchmarking/BP86_D3_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -8027.992979; Eh |
Results 181-186 of 186 (Search time: 0.003 seconds).
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Subject
- 186 Halides
- 186 Homogeneous catalysis
- 186 Nickel
- 186 Reaction mechanisms
Calculation type
Method
- 69 RM06
- 60 UM06
- 13 RB3LYP
- 12 RCAM-B3LYP
- 8 RBP86
- 4 DLPNO-CCSD(T)
- 4 RM06L
- 4 RwB97XD