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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-15-t2 3q-adjohnphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.86489989; Eh | |||
 | 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-02-ts-rxt-c1 3q-adjohnphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2419.08495130; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-39-t2-lig 2e-pipr3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2230.02505928; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-16-t2-h2o 2g-pcy3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.92205742; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-68-ts-t3ob-2h2o-t4ob 3n-tbuxphos-68-ts-t3ob-2h2o-t4ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.73711756; Eh | |||
 | 7-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-23-ts-c5-c6 3r-adbrettphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.85915571; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-18-t3-boh3 9g-pet3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.81693754; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-44-ts-t3-p1 9a-cbujohnphos-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point; Single point | - | def2-QZVPP; def2-QZVPP/C | -2892.44075819; -2892.44077112; Eh; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-01-rxt 9a-cbujohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.64055165; Eh | |||
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-08-c3-boh3 3n-tbuxphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.91245053; Eh |
Results 1821-1830 of 5215 (Search time: 0.004 seconds).