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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-28-xa/3w-tbuxphos-28-xa-opt 3w-tbuxphos-28-xa-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2059.22353260; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-27-ts-t2-xa/3w-tbuxphos-27-ts-t2-xa-orcasp 3w-tbuxphos-27-ts-t2-xa-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.61930554; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-25-ts-t5-t6/3w-tbuxphos-25-ts-t5-t6-orcasp 3w-tbuxphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.85158588; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-24-t5/3w-tbuxphos-24-t5-orcasp 3w-tbuxphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.89055741; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-28-xa/3w-tbuxphos-28-xa-orcasp 3w-tbuxphos-28-xa-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2056.70206679; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-23-ts-c5-c6/3w-tbuxphos-23-ts-c5-c6-opt 3w-tbuxphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.55722649; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-20-ts-t3-t4/3w-tbuxphos-20-ts-t3-t4-opt 3w-tbuxphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.51614788; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-22-c5/3w-tbuxphos-22-c5-opt 3w-tbuxphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.59711129; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-21-t4/3w-tbuxphos-21-t4-opt 3w-tbuxphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.54219971; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-23-ts-c5-c6/3w-tbuxphos-23-ts-c5-c6-orcasp 3w-tbuxphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.84553528; Eh |
Results 3601-3610 of 5215 (Search time: 0.006 seconds).