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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-15-t2/3d-pcpt3-15-t2-opt 3d-pcpt3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.00823111; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-48-c-ref/3t-tbujohnphos-48-c-ref-orcasp 3t-tbujohnphos-48-c-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1395.70182403; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-08-c3-boh3/9h-pme3-08-c3-boh3-orcasp 9h-pme3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1375.84245987; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-22-c5/3i-pad3-22-c5-orcasp 3i-pad3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.96001777; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-21-t4/9h-pme3-21-t4-orcasp 9h-pme3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1123.88127461; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-naphboh2/base-reactants-naphboh2-opt base-reactants-naphboh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -560.842067930; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-08-c3-boh3/3i-pad3-08-c3-boh3-opt 3i-pad3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.72297203; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-42-p1/3j-iprjohnphos-42-p1-opt 3j-iprjohnphos-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2667.22447927; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-42-p1/9c-etjohnphos-42-p1-opt 9c-etjohnphos-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2510.31161601; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-05-c2/3i-pad3-05-c2-opt 3i-pad3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.41723693; Eh |
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