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. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 15-Nov-2023 | /Cluster_M06-L ML | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2SVP GEN | -459.950609346; Eh | |||
![]() | 15-Nov-2023 | /Cluster_M06-L TS5-6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4351.47564925; Eh | |||
![]() | 15-Nov-2023 | /Cluster_M06-L TS6-7 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4351.46282753; Eh | |||
![]() | 15-Nov-2023 | /Cluster_M06-L I6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -4351.48465391; Eh | |||
![]() | 15-Nov-2023 | /Cluster_M06-L I7 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -4351.48133096; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors N2O_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -184.711744092; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors H2O_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -76.4448156642; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors NH3_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -56.5708715990; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors HCN_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -93.4386064347; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors N2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -109.545727596; Eh |
Results 431-440 of 664 (Search time: 0.001 seconds).
Discover
Subject
- 184 Arynes
- 184 C-H activation
- 184 DFT
- 184 Homogeneous catalysis
- 184 Palladium
- 91 Metathesis
- 91 Olefin metathesis
- 28 ferrocene
- 7 3+2 cycloaddition
- 7 Alkynes
- next >
Method
- 2 TD-FC