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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-35-ts-ya-c1/3s-brettphos-35-ts-ya-c1-orcasp 3s-brettphos-35-ts-ya-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.42307373; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-acoh/base-reactants-acoh-orcasp base-reactants-acoh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -228.51257447; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome14-ts-t1-t2/3h-ptbu3-6ome14-ts-t1-t2-opt 3h_ptbu3_6ome14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.16430536; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-10-ts-c3-c4/3v-tbudavephos-10-ts-c3-c4-opt 3v-tbudavephos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1916.11655432; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-00-lpdoh2/3m-cyjohnphos-00-lpdoh2-opt 3m-cyjohnphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3103.78272833; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-11-c4/9a-cbujohnphos-11-c4-opt 9a-cbujohnphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1780.00309949; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-99-lig/9c-etjohnphos-99-lig-opt 9c-etjohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -961.018977425; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-34-ya/3r-xphos-34-ya-opt 3r-xphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.85062963; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-67-t4ob-h2o/3y-me4tbuxphos-67-t4ob-h2o-orcasp 3y-me4tbuxphos-67-t4ob-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2541.59522328; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-23-ts-c5-c6/3aa-adbrettphos-23-ts-c5-c6-orcasp 3aa-adbrettphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.34641317; Eh |
Results 4741-4750 of 5927 (Search time: 0.006 seconds).