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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-04-M06-2X | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | - | ||||
2-Mar-2019 | Monoterpenes-51-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.6832413; 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 | ||||
2-Mar-2019 | Monoterpenes-36-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7417975; Eh | ||||
2-Mar-2019 | Monoterpenes-34-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7276126; 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 | ||||
24-Feb-2019 | Monoterpenes-08-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1261284; Eh | ||||
24-Feb-2019 | Monoterpenes-04-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1350515; Eh | ||||
2-Mar-2019 | Monoterpenes-52-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.397655534; Eh | ||||
2-Mar-2019 | Monoterpenes-42-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.483650648; Eh |
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