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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-18-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7465509; Eh | ||||
2-Mar-2019 | Monoterpenes-16-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7598585; 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-14-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7467543; Eh | ||||
2-Mar-2019 | Monoterpenes-10-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7473992; Eh | ||||
2-Mar-2019 | Monoterpenes-09-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7621661; Eh | ||||
2-Mar-2019 | Monoterpenes-07-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7519571; Eh | ||||
2-Mar-2019 | Monoterpenes-05-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7503523; Eh | ||||
2-Mar-2019 | Monoterpenes-04-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7542558; 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 |
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