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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-E-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.854737590; Eh | ||||
2-Mar-2019 | Monoterpenes-A-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.806363786; 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-24-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7385567; Eh | ||||
2-Mar-2019 | Monoterpenes-20-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7448699; Eh | ||||
2-Mar-2019 | Monoterpenes-13-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7484875; 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-01-CBS-QB3 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3 | - | -389.7678947; Eh | ||||
2-Mar-2019 | Monoterpenes-TS(C-G)-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -390.828603434; Eh | ||||
2-Mar-2019 | Monoterpenes-TS(A-B)-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -390.789984638; Eh |
Results 151-160 of 182 (Search time: 0.001 seconds).