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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne15-ts-et1-et2/3h-ptbu3-6cne15-ts-et1-et2-orcasp 3h_ptbu3_6cne15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.92234442; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne12-etrxt/3h-ptbu3-6cne12-etrxt-orcasp 3h_ptbu3_6cne12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.95317534; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne14-et1/3h-ptbu3-6cne14-et1-orcasp 3h_ptbu3_6cne14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.94270862; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne16-et2/3h-ptbu3-6cne16-et2-orcasp 3h_ptbu3_6cne16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.95479355; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne08-ec3-bpinoh/3h-ptbu3-6cne08-ec3-bpinoh-opt 3h_ptbu3_6cne08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.48090732; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne07-ts-ec2-ec3/3h-ptbu3-6cne07-ts-ec2-ec3-opt 3h_ptbu3_6cne07_ts_ec2_ec3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.47012023; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne06-ec2-h2o/3h-ptbu3-6cne06-ec2-h2o-opt 3h_ptbu3_6cne06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.48529120; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne12-etrxt/3h-ptbu3-6cne12-etrxt-opt 3h_ptbu3_6cne12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.13673112; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne05-ec2/3h-ptbu3-6cne05-ec2-opt 3h_ptbu3_6cne05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.17656291; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne07-ts-ec2-ec3/3h-ptbu3-6cne07-ts-ec2-ec3-orcasp 3h_ptbu3_6cne07_ts_ec2_ec3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.24004400; Eh |
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