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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-24-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.499959282; Eh | ||||
24-Feb-2019 | Monoterpenes-37-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.102281; Eh | ||||
24-Feb-2019 | Monoterpenes-36-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.104966; Eh | ||||
24-Feb-2019 | Monoterpenes-17-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.130149; Eh | ||||
24-Feb-2019 | Monoterpenes-13-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1305288; Eh | ||||
24-Feb-2019 | Monoterpenes-03-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1212485; Eh | ||||
2-Mar-2019 | Monoterpenes-47-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.481142875; Eh | ||||
2-Mar-2019 | Monoterpenes-43-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.474850303; Eh | ||||
2-Mar-2019 | Monoterpenes-39-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.480218221; Eh | ||||
2-Mar-2019 | Monoterpenes-37-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM062X | - | -390.493849788; Eh |
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