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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 H2O_(opt-freq)_-_M06-2X_6-311++G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311++G | -76.3876537868; Eh | ||||
14-Sep-2023 | /Scaling_factors N2O_(opt-freq)_-_M06-2X_6-311++G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311++G | -184.548894079; Eh | ||||
14-Sep-2023 | /Scaling_factors HCN_(opt-freq)_-_M06-2X_6-311++G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311++G | -93.3792389306; Eh | ||||
14-Sep-2023 | /Scaling_factors N2_(opt-freq)_-_M06-2X_6-311++G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311++G | -109.461889953; Eh | ||||
14-Sep-2023 | /Scaling_factors HF_(opt-freq)_-_M06-2X_6-311++G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311++G | -100.420119070; Eh | ||||
14-Sep-2023 | /Scaling_factors H2CO_(opt-freq)_-_M06-2X_aug-cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | AUG-CC-PVQZ | -114.505096726; Eh | ||||
14-Sep-2023 | /Scaling_factors H2O_(opt-freq)_-_M06-2X_aug-cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | AUG-CC-PVQZ | -76.4340684905; Eh | ||||
14-Sep-2023 | /Scaling_factors NH3_(opt-freq)_-_M06-2X_aug-cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | AUG-CC-PVQZ | -56.5563605013; Eh | ||||
14-Sep-2023 | /Scaling_factors N2O_(opt-freq)_-_M06-2X_aug-cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | AUG-CC-PVQZ | -184.675770862; Eh | ||||
14-Sep-2023 | /Scaling_factors HCN_(opt-freq)_-_M06-2X_aug-cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | AUG-CC-PVQZ | -93.4287552329; Eh |
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