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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Feb-2019 | Monoterpenes-51-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.0393193; Eh | ||||
24-Feb-2019 | Monoterpenes-45-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1067808; Eh | ||||
24-Feb-2019 | Monoterpenes-43-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1069339; Eh | ||||
24-Feb-2019 | Monoterpenes-52-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -387.9966832; Eh | ||||
24-Feb-2019 | Monoterpenes-47-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.0913754; Eh | ||||
24-Feb-2019 | Monoterpenes-44-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1067801; Eh | ||||
24-Feb-2019 | Monoterpenes-40-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.0962595; Eh | ||||
24-Feb-2019 | Monoterpenes-41-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.0939724; Eh | ||||
24-Feb-2019 | Monoterpenes-50-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.052328; Eh | ||||
24-Feb-2019 | Monoterpenes-48-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.0898877; Eh |
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