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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-03-c1/3g-ptbu2cy-03-c1-opt 3g-ptbu2cy-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.14512987; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-99-lig/3i-pad3-99-lig-opt 3i-pad3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1509.13624734; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn16-t2-h2o/3h-ptbu3-6cn16-t2-h2o-orcasp 3h_ptbu3_6cn16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.34975629; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-16-t2-h2o/3a-pph3-16-t2-h2o-orcasp 3a-pph3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.25085865; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee03-ec1/3h-ptbu3-6omee03-ec1-orcasp 3h_ptbu3_6omee03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.14799947; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-09-c3/3c-pipr3-09-c3-orcasp 3c-pipr3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1358.93611457; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-99-lig/3q-ruphos-99-lig-orcasp 3q-ruphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1656.46967169; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-k3po4h2o/base-reactants-k3po4h2o-opt base-reactants-k3po4h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2516.95975525; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-43-t3-lig/3c-pipr3-43-t3-lig-opt 3c-pipr3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.43891068; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-00-lpdoh2/3h-ptbu3-00-lpdoh2-opt 3h-ptbu3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2186.02206714; Eh |
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