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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7-Apr-2019 | /Catalytic_cycle_3 T2_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4763.63566518; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 T4Syn_Si_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | RM062X | - | -4622.88828927; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_2 (3R,3aS)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -767.682290147; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95336487; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 I2_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4763.65979202; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 I3_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4763.66090623; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 stransEBromoCinnamaldehyde | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2995.77735579; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Up_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95481147; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Up_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.96020655; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_3 scisEBromoCinnamaldehyde | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2995.77566065; Eh |
Results 7081-7090 of 12842 (Search time: 0.006 seconds).
Discover
Subject
- 748 Reaction mechanisms
- 705 Density functional calculations
- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
- next >
Calculation type