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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-ptbu3-6omee14-et1/3h-ptbu3-6omee14-et1-orcasp 3h_ptbu3_6omee14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.16634904; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee07-ts-ec2-ec3/3h-ptbu3-6omee07-ts-ec2-ec3-opt 3h_ptbu3_6omee07_ts_ec2_ec3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.70521778; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee08-ec3-bpinoh/3h-ptbu3-6omee08-ec3-bpinoh-opt 3h_ptbu3_6omee08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.71633461; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee06-ec2-h2o/3h-ptbu3-6omee06-ec2-h2o-opt 3h_ptbu3_6omee06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.72114657; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee05-ec2/3h-ptbu3-6omee05-ec2-opt 3h_ptbu3_6omee05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.41180961; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee04-ts-ec1-ec2/3h-ptbu3-6omee04-ts-ec1-ec2-orcasp 3h_ptbu3_6omee04_ts_ec1_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.13508317; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee07-ts-ec2-ec3/3h-ptbu3-6omee07-ts-ec2-ec3-orcasp 3h_ptbu3_6omee07_ts_ec2_ec3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.45988335; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee08-ec3-bpinoh/3h-ptbu3-6omee08-ec3-bpinoh-orcasp 3h_ptbu3_6omee08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.46690164; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee06-ec2-h2o/3h-ptbu3-6omee06-ec2-h2o-orcasp 3h_ptbu3_6omee06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.46571389; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee05-ec2/3h-ptbu3-6omee05-ec2-orcasp 3h_ptbu3_6omee05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.21029006; Eh |
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