Browsing by Subject N-doped carbon
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Apr-2019 | G32_G89_charge0_mult1 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1872.81500513; Eh | |||
 | 24-Apr-2019 | G32_G89_charge0_mult3 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1872.77298417; Eh | |||
 | 24-Apr-2019 | G32_G89_charge1_mult2 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1872.68726082; Eh | |||
 | 24-Apr-2019 | G32_G89_charge1_mult4 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1872.63661995; Eh | |||
 | 24-Apr-2019 | G32_G89_OH12 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.50603718; Eh | |||
 | 24-Apr-2019 | G32_G89_OH13 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.49952448; Eh | |||
 | 24-Apr-2019 | G32_G89_OH16 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.46733675; Eh | |||
 | 24-Apr-2019 | G32_G89_OH21 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.50603723; Eh | |||
 | 24-Apr-2019 | G32_G89_OH24 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.44518454; Eh | |||
 | 24-Apr-2019 | G32_G89_OH25 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.44920775; Eh | |||
 | 24-Apr-2019 | G32_G89_OH33 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.46874617; Eh | |||
 | 24-Apr-2019 | G32_G89_OH36 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.43391661; Eh | |||
 | 24-Apr-2019 | G32_G89_OH41 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.52607481; Eh | |||
 | 24-Apr-2019 | G32_G89_OH44 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.45149705; Eh | |||
 | 24-Apr-2019 | G32_G89_OH52 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.43579960; Eh | |||
 | 24-Apr-2019 | G32_G89_OH61 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.50313460; Eh | |||
 | 24-Apr-2019 | G32_G89_OH72 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.43376246; Eh | |||
 | 24-Apr-2019 | G32_G89_OH81 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.46266350; Eh | |||
 | 24-Apr-2019 | G32_G89_OH92 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.44802623; Eh | |||
 | 24-Apr-2019 | G32_G89_OH93 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.45027961; Eh |