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/M06_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -311.8618736; Eh | ||||
| 30-May-2021 | /benchmarking/M06_6_311+Gdp Nidppf2_open_BrCH2CH2Ph | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -10908.7069537; Eh | ||||
| 30-May-2021 | /benchmarking/B3LYP_D3BJ_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.4468956; Eh | ||||
| 30-May-2021 | /reaction_profiles/AsPh3 NiBrdppfAsPh3+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10580.9002941; Eh | ||||
| 30-May-2021 | /reaction_profiles/PC6H4OMe3 NidppfPC6H4OMe3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -9029.9752308; Eh | ||||
| 30-May-2021 | /reaction_profiles/POPh3 NiBrdppfPOPh3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8912.1773032; Eh | ||||
| 30-May-2021 | /reaction_profiles/AsPh3 NidppfAsPh3_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10580.8634188; Eh | ||||
| 30-May-2021 | /reaction_profiles/POPh3 NidppfPOPh3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8912.1958048; Eh | ||||
| 30-May-2021 | /reaction_profiles/PC6H4OMe3 NidppfPC6H4OMe3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6145.8252762; Eh | ||||
| 30-May-2021 | /reaction_profiles/POPh3 NidppfPOPh3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6028.0483622; Eh |
Results 41-50 of 186 (Search time: 0.002 seconds).
Discover
Subject
- 186 Cross-coupling
- 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