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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 15-Mar-2023 | CBD_1 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -962.76258399; Eh | |||
![]() | 15-Mar-2023 | CBD_28 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -962.76510506; Eh | |||
![]() | 15-Mar-2023 | CBD_26 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -962.76515350; Eh | |||
![]() | 15-Mar-2023 | CBD_10 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -962.76353963; Eh | |||
![]() | 15-Mar-2023 | CBD_84 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.83347417; Eh | |||
![]() | 15-Mar-2023 | CBG_1650 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -963.92610836; Eh | |||
![]() | 15-Mar-2023 | CBG_489 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -963.91620999; Eh | |||
![]() | 15-Mar-2023 | CBG_191 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -963.92753666; Eh | |||
![]() | 15-Mar-2023 | CBG_337 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -963.92426606; Eh | |||
![]() | 15-Mar-2023 | CBG_4 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -963.92362688; Eh |
Results 401-410 of 473 (Search time: 0.002 seconds).