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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 N2_(opt-freq)_-_M06-2X_3-21G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 3-21G | -108.845125360; Eh | ||||
14-Sep-2023 | /Scaling_factors HF_(opt-freq)_-_M06-2X_3-21G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 3-21G | -99.8261482359; Eh | ||||
14-Sep-2023 | /Scaling_factors H2_(opt-freq)_-_M06-2X_3-21G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 3-21G | -1.16014129859; Eh | ||||
14-Sep-2023 | /Scaling_factors C2H2_(opt-freq)_-_M06-2X_cc-pVTZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -77.3245033141; Eh | ||||
14-Sep-2023 | /Scaling_factors NH3_(opt-freq)_-_M06-2X_cc-pVDZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVDZ | -56.5212467207; Eh | ||||
14-Sep-2023 | /Scaling_factors N2O_(opt-freq)_-_M06-2X_cc-pVDZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVDZ | -184.611215697; Eh | ||||
14-Sep-2023 | /Scaling_factors Cl2_(opt-freq)_-_M06-2X_cc-pVTZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -920.374244771; Eh | ||||
14-Sep-2023 | /Scaling_factors N2_(opt-freq)_-_M06-2X_cc-pVDZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVDZ | -109.502539891; Eh | ||||
14-Sep-2023 | /Scaling_factors HF_(opt-freq)_-_M06-2X_cc-pVDZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVDZ | -100.402782814; Eh | ||||
14-Sep-2023 | /Scaling_factors CO_(opt-freq)_-_M06-2X_cc-pVTZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -113.318864429; Eh |
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