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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 2-Mar-2019 | Monoterpenes-45-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7120383; Eh | |||
![]() | 2-Mar-2019 | Monoterpenes-38-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.720437; Eh | |||
![]() | 2-Mar-2019 | Monoterpenes-31-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7375965; Eh | |||
![]() | 2-Mar-2019 | Monoterpenes-28-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7379426; Eh | |||
![]() | 2-Mar-2019 | Monoterpenes-21-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7413599; Eh | |||
![]() | 2-Mar-2019 | Monoterpenes-15-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7464881; Eh | |||
![]() | 2-Mar-2019 | Monoterpenes-11-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7494859; Eh | |||
![]() | 2-Mar-2019 | Monoterpenes-06-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7518962; Eh | |||
![]() | 2-Mar-2019 | Monoterpenes-03-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.766483; Eh | |||
![]() | 2-Mar-2019 | Monoterpenes-40-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7344649; Eh |
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- 52 RMP2-FC
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