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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 17-Jan-2023 | H_H2O_5_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -380.72201370; Eh | |||
![]() | 17-Jan-2023 | ACE_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -192.04134674; Eh | |||
![]() | 17-Jan-2023 | H2O_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -76.06239428; Eh | |||
![]() | 17-Jan-2023 | MeOH_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -115.09492410; 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 | |||
![]() | 17-Jan-2023 | ACE-H_W_1_A_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -460.52895848; 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 |
Results 21-30 of 42 (Search time: 0.001 seconds).