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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | ACE-H_W_1_A_1_b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.46845281; Eh | |||
 | 17-Jan-2023 | ACE-H_W_2_A_0_b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -346.61635744; Eh | |||
 | 17-Jan-2023 | ACE-H_W_2_A_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -346.63052076; Eh | |||
 | 17-Jan-2023 | ACE-H_W_1_A_1_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -460.53087527; Eh | |||
 | 17-Jan-2023 | ACE-H_W_2_A_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -344.54481119; Eh | |||
 | 17-Jan-2023 | MeOH2_W_2_A_0_b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -269.12948006; Eh | |||
 | 17-Jan-2023 | MeOH2_W_2_A_0_c_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -269.12820089; Eh | |||
 | 17-Jan-2023 | Aniline_H2O_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -362.28457988; Eh | |||
 | 17-Jan-2023 | Aniline_H2O_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -286.19760639; Eh | |||
 | 17-Jan-2023 | Aniline_H2O_3_d_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -517.67241246; Eh |
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