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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_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -193.29034735; Eh | |||
 | 17-Jan-2023 | H2O_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -76.47670261; Eh | |||
 | 17-Jan-2023 | ACE-H_W_0_A_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -386.97421284; Eh | |||
 | 17-Jan-2023 | ACE-H_W_0_A_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -193.62573147; Eh | |||
 | 17-Jan-2023 | ACE-H_W_0_A_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -384.45632888; Eh | |||
 | 17-Jan-2023 | ACE-H_W_0_A_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -192.37384297; Eh | |||
 | 17-Jan-2023 | ACE-H_W_2_A_0_c_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -346.61236901; Eh | |||
 | 17-Jan-2023 | ACE-H_W_2_A_0_d_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -346.64072176; Eh | |||
 | 17-Jan-2023 | ACE-H_W_1_A_1_a2b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -460.52535714; Eh | |||
 | 17-Jan-2023 | ACE-H_W_1_A_0_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -268.45491291; Eh |
Results 21-30 of 84 (Search time: 0.001 seconds).