Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Aug-2022 | MeOH_Ehigh | Haack, Alexander | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -115.09522773; Eh | ||||
5-Aug-2022 | 3-BrQ_ACN_3a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3367.68083352; Eh | ||||
5-Aug-2022 | ACN_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -131.97898275; Eh | ||||
5-Aug-2022 | Me4N_ACN_3a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -608.75716815; Eh | ||||
7-Mar-2023 | 2-ethylquinoline_H2O_0_ACN_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -477.98368951; Eh | ||||
16-Jun-2023 | /GSH GSH-H_ct_153_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1406.22112546; 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_1_A_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -268.46696012; 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_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -344.53305994; Eh |
Results 21-30 of 138 (Search time: 0.001 seconds).