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| Collection Name |
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| Pd-catalyzed_Protodeboronation_ChemRxiv_v2 |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-11-c4 3e-cymephos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1976.23987326; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-33-ts-int6c-re/unlig-pdoh2-33-ts-int6c-re-opt unlig-pdoh2-33-ts-int6c-re-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.09058334; Eh | |||
 | 6-Aug-2024 | /2k-pad3/2k-pad3-05-c2 2k-pad3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.71948288; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-33-ts-int6c-re/unlig-pdoh2-33-ts-int6c-re-orcasp unlig-pdoh2-33-ts-int6c-re-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.45894119; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-30-ts-int7t-int8t/unlig-pdoh2-30-ts-int7t-int8t-opt unlig-pdoh2-30-ts-int7t-int8t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.29814302; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-32-rmurxt/unlig-pdoh2-32-rmurxt-opt unlig-pdoh2-32-rmurxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1680.41408600; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-29-int7t/unlig-pdoh2-29-int7t-opt unlig-pdoh2-29-int7t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.31221427; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-31-int8t/unlig-pdoh2-31-int8t-opt unlig-pdoh2-31-int8t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.35058682; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-30-ts-int7t-int8t/unlig-pdoh2-30-ts-int7t-int8t-orcasp unlig-pdoh2-30-ts-int7t-int8t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.74441561; Eh |
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