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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 14-Sep-2023 | /Scaling_factors H2CO_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVQZ | -114.504330952; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors H2O_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVQZ | -76.4323118871; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors NH3_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVQZ | -56.5551153514; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors N2O_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVQZ | -184.674970910; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors H2_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVQZ | -1.16952147730; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors N2_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVQZ | -109.539258021; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors HCN_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVQZ | -93.4284359062; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors HF_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVQZ | -100.456135330; Eh | |||
![]() | 14-Sep-2023 | /Vanillin_benchmark Vanillin_(opt)_-_M06-2X_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311++G(2D,2P) | -535.279913023; Eh | |||
![]() | 14-Sep-2023 | /Scaling_factors H2CO_(opt-freq)_-_M06-2X_6-311++G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311++G | -114.442871715; Eh |
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