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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 Me2CO | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2SVP GEN | -192.986236451; Eh | ||||
15-Nov-2023 | /Cluster_M06-L iPrOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2SVP GEN | -194.183322544; Eh | ||||
15-Nov-2023 | /Cluster_M06-L GVL | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2SVP GEN | -345.516708565; Eh | ||||
15-Nov-2023 | /Cluster_M06-L MeOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2SVP GEN | -115.613288466; 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 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 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 | ||||
14-Sep-2023 | /Scaling_factors HF_(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) | -100.465727630; Eh | ||||
14-Sep-2023 | /Scaling_factors H2CO_(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) | -114.524436370; Eh |
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- 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
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- 652 Gaussian
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- 2 TD-FC