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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_0_b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -270.12249267; Eh | |||
 | 17-Jan-2023 | ACE-H_W_1_A_1_a2b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization TS | - | def2-TZVPP | -463.45583319; Eh | |||
 | 17-Jan-2023 | ACE-H_W_1_A_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -270.13927632; Eh | |||
 | 17-Jan-2023 | ACE-H_W_2_A_0_d_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -344.54737735; Eh | |||
 | 17-Jan-2023 | MeOH2_W_0_A_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -231.82989827; Eh | |||
 | 17-Jan-2023 | MeOH2_W_1_A_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -192.63003144; Eh | |||
 | 17-Jan-2023 | MeOH2_W_0_A_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -116.10127204; Eh | |||
 | 17-Jan-2023 | MeOH2_W_0_A_1_a_EHigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -230.53911065; Eh | |||
 | 17-Jan-2023 | MeOH2_W_1_A_0_a_EHigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -191.50255894; Eh | |||
 | 17-Jan-2023 | MeOH2_W_0_A_0_a_EHigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -115.40212610; Eh |
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